Publish remaining scaffold caches, CrossDocked data, and download documentation

README.md

@@ -9,6 +9,8 @@ tags:
   - qm9
   - geom-drugs
   - chembl
+  - crossdocked
+  - scaffold-decoration
   - morph
   - lmdb
   - pytorch-geometric
@@ -16,11 +18,13 @@ tags:
 
 # Morph data
 
-Ready-to-use processed QM9, GEOM-Drugs, and ChEMBL3D data for
+Ready-to-use processed QM9, GEOM-Drugs, ChEMBL3D, and CrossDocked data for
 [Morph](https://huggingface.co/maltefranke/morph). Download the original processed
 files directly, including train/validation/test splits, ordered vocabularies,
-training statistics, and SMILES sidecars. No source-data download or preprocessing
-is needed to use these caches with Morph.
+training statistics, SMILES sidecars, and saved scaffold cuts. No source-data
+download or molecular preprocessing is needed to use the published caches with
+Morph. CrossDocked uses the vocabulary/statistics of the pretrained ligand model,
+as described below.
 
 This dataset repository is public and supports unauthenticated downloads.
 It belongs to the
@@ -29,22 +33,25 @@ It belongs to the
 ## Available datasets
 
 Sizes are decimal GB. GEOM counts are conformer records; QM9 and ChEMBL3D counts
-are molecule records.
+are molecule records. CrossDocked counts are ligand/pocket pairs. Sizes include
+the published scaffold caches.
 
 | Directory | Representation / selection | Train | Validation | Test | Size |
 | --- | --- | ---: | ---: | ---: | ---: |
-| `qm9` | Explicit H; original Morph QM9 splits | 100,000 | 20,000 | 12,947 | 0.326 GB |
-| `geom` | GEOM-Drugs, explicit H; at most 72 total atoms | 5,645,654 | 703,830 | 706,568 | 56.170 GB |
+| `qm9` | Explicit H; original Morph QM9 splits | 100,000 | 20,000 | 12,947 | 0.467 GB |
+| `geom` | GEOM-Drugs, explicit H; at most 72 total atoms | 5,645,654 | 703,830 | 706,568 | 76.344 GB |
 | `chembl3d` | Explicit H; processed cache without the 100-atom cap | 1,479,308 | 184,947 | 184,960 | 14.795 GB |
 | `chembl3d_max100` | Explicit H; at most 100 total atoms | 1,474,008 | 184,295 | 184,242 | 14.726 GB |
 | `chembl3d_max100_implicit_h` | Implicit H; same capped source molecules | 1,474,008 | 184,295 | 184,242 | 9.925 GB |
+| `crossdocked` | Implicit H; DiffDec ligand/pocket preprocessing | 96,874 | 3,107 | 100 | 1.895 GB |
 
 The ChEMBL3D 100-atom cap counts hydrogens **before removal**. The implicit-H
 cache has its own vocabularies/statistics and includes the charge/bond
 normalization used for the released implicit-H models.
 
-Total processed data: **95,942,750,644 bytes (95.94 GB)** in 61 files.
-Scaffold-decoration and protein-pocket datasets are not included in this release.
+Total distributed data and scaffold manifest: **118,152,947,286 bytes (118.15 GB)**
+in 90 files. The checksum list excludes the dataset card, `manifest.json`,
+and `SHA256SUMS` itself.
 
 ## Download
 
@@ -54,6 +61,7 @@ From a Morph checkout, download a selected directory into `data/`:
 # Choose one or more datasets:
 hf download maltefranke/morph-data --type dataset --include 'qm9/**' --local-dir data
 hf download maltefranke/morph-data --type dataset --include 'geom/**' --local-dir data
+hf download maltefranke/morph-data --type dataset --include 'crossdocked/**' --local-dir data
 hf download maltefranke/morph-data --type dataset --include 'chembl3d_max100/**' --local-dir data
 hf download maltefranke/morph-data --type dataset --include 'chembl3d_max100_implicit_h/**' --local-dir data
 
@@ -116,25 +124,100 @@ adds full SHA-256 checksums for every distributed data file in `SHA256SUMS` and
 
 ## File layout
 
-Each dataset directory contains a `processed/` subdirectory with:
+Dataset directories contain a `processed/` subdirectory with:
 
 - **QM9:** `train.pt`, `val.pt`, `test.pt`, plus PyG preprocessing metadata.
-- **GEOM and ChEMBL3D:** `train_data.lmdb/data.mdb`, `val_data.lmdb/data.mdb`,
+- **GEOM, ChEMBL3D, and CrossDocked:** `train_data.lmdb/data.mdb`, `val_data.lmdb/data.mdb`,
   `test_data.lmdb/data.mdb`.
-- **All datasets:** `atom_tokens.txt`, `edge_tokens.txt`, `charge_tokens.txt`,
+- **QM9, GEOM, and ChEMBL3D:** `atom_tokens.txt`, `edge_tokens.txt`, `charge_tokens.txt`,
   `distributions.pt`, and `train_smiles.txt`, `val_smiles.txt`, `test_smiles.txt`.
 - **ChEMBL3D:** original `preprocessing_summary.json`; the capped variants also
   contain `*_source_indices.npy` mappings to their source-cache records.
+- **CrossDocked:** `crossdocked_summary.json`, ordered `*_smiles.txt`, and
+  ordered `*_ligand_fns.txt` sidecars. The LMDBs include pocket coordinates
+  and source-pair identifiers alongside ligand tensors.
+- **Scaffold cuts:** versioned LMDBs under `qm9/processed/scaffold_groups/`,
+  `geom/processed/scaffold_groups/`, and `crossdocked/scaffold_groups/`.
 
 LMDB records contain atomic numbers (`z`), coordinates (`pos`), charges,
 `edge_index`, `edge_attr`, and SMILES. Coordinates are stored in physical Angstroms;
 Morph applies the supplied training statistics when constructing model inputs.
-SMILES sidecars contain unique split SMILES and are not per-record index maps.
+QM9, GEOM, and ChEMBL3D SMILES sidecars contain unique split SMILES and are not
+per-record index maps. CrossDocked sidecars follow record order and retain duplicates.
 Keep each cache's split files, vocabularies, and statistics together.
 
 Only the LMDB `data.mdb` files are distributed; the Morph reader uses read-only
 LMDB access without lock files. Raw inputs, alternative statistics backups,
-scaffold caches, and temporary files are omitted.
+and temporary files are omitted.
+
+## Saved scaffold cuts
+
+All three splits are included for every listed kind: **18 scaffold caches** in total.
+
+| Dataset | Published scaffold kinds |
+| --- | --- |
+| QM9 | `murcko`, `heavy` |
+| GEOM-Drugs | `murcko`, `libinvent`, `linker` |
+| CrossDocked (implicit H) | `libinvent` |
+
+Scaffold caches store retained atom indices for each source record. Dataset loading
+constructs training examples from these selections and the matching molecular
+coordinates. Downloading `qm9/**`, `geom/**`, or `crossdocked/**` includes both
+the base molecular data and its scaffold caches.
+
+The saved atom selections were preserved from the existing artifacts. QM9/GEOM
+LMDBs retain their original cuts and auxiliary metadata; the CrossDocked cut lists
+were converted from PyTorch to LMDB without recomputing cuts. Historical choices
+can differ from cuts recomputed with the current chemistry implementation.
+`scaffold_manifest.json` records each cache's kind, split, source-file SHA-256,
+total record count, and number of records with at least one cut. Artifact sizes
+and SHA-256 checksums are in `manifest.json` and `SHA256SUMS`.
+
+Use a Morph checkout with portable scaffold cache version 2. Cache identities use
+source-file contents and dataset settings, so downloading or moving identical
+files preserves cache reuse. Morph reads each source split once per process to
+calculate its checksum; this initial read can take minutes for the largest GEOM
+split. Subsequent cache lookups in that process reuse the checksum.
+
+Select a published kind explicitly, for example:
+
+```bash
+python run.py defaults=qm9/scaffold_decoration \
+  model.module.pretrained_ckpt=/path/to/unconditional.ckpt \
+  data.scaffold_kind=murcko
+```
+
+The recipe's `rgroup` default is not among the published cuts and is computed on
+first use if selected. Evaluation panels are selected/cached on first use and
+are not included in this snapshot. Other unpublished kinds are likewise built
+when requested; computing new LibINVENT cuts requires Morph's `scaffold` extra.
+
+## CrossDocked ligand/pocket data
+
+The published CrossDocked cache uses DiffDec preprocessing with implicit ligand
+hydrogens, a validation fraction of 0.02 grouped by source directory, and seed 42.
+`crossdocked/processed/crossdocked_summary.json` records the upstream revision,
+original split checksum, processing options, validation groups, and rejected
+records. The 96,874 / 3,107 / 100 train/validation/test pairs have matching
+LibINVENT caches:
+
+| Split | Pairs with a saved cut | Enumerated cuts |
+| --- | ---: | ---: |
+| Train | 42,251 | 121,381 |
+| Validation | 1,032 | 4,223 |
+| Test | 31 | 82 |
+
+For the released configuration, use the pretrained ligand vocabulary/statistics
+in `chembl3d_max100_implicit_h/processed` and an implicit-H ChEMBL3D checkpoint.
+The saved cuts were prepared with ligand elements B, Br, C, Cl, F, I, N, O, P, S,
+Se, Si. Pocket elements are C, N, O, S. CrossDocked does not ship a separate set
+of ligand vocabularies/statistics; the fine-tuning recipe loads these from the
+pretrained model's dataset. Its unconditional replay also needs the matching
+ChEMBL3D data.
+
+The processed pocket coordinates are included. Original receptor PDB/SDF files
+are not included; optional external docking evaluation needs the original source
+files referenced by the pair identifiers.
 
 ## Sources and citation
 
@@ -143,7 +226,9 @@ used by Morph's preprocessing include the
 [corrected QM9 structures](https://zenodo.org/records/15700961), the
 [GEOM-Drugs Revisited split files](https://bits.csb.pitt.edu/files/geom_raw/), and
 LoQI's ChEMBL3D processed release (Figshare file IDs 62280814, 62280805, 62280802).
-Consult the upstream releases for their dataset licenses and citation details.
+CrossDocked provenance is recorded in its preprocessing summary, using the
+DiffDec preprocessing implementation in Morph. Consult the upstream releases
+for their dataset licenses and citation details.
 
 For Morph, please cite
 [Generative Molecular Morphing for Flexible-Size Design via Unbalanced Optimal Transport](https://arxiv.org/abs/2606.07239):

SHA256SUMS

@@ -37,10 +37,32 @@ a034d25eabcbfc28937658ced8ce2960b5bae017a9e3137db00d0981ddc6f08b  chembl3d_max10
 22ffa719244af5f4cd6a5b18dd2d6a7a3658d3fa39413347801fc19a754c03a1  chembl3d_max100_implicit_h/processed/val_data.lmdb/data.mdb
 52260b2ca81b352dbcc0e2a3ad74950956b1163fd1442aa2f69db3138dae8562  chembl3d_max100_implicit_h/processed/val_smiles.txt
 555ccc8732301adf3c9b8c0ab0a768092f78773cec10ae8a65ce201e383f9f87  chembl3d_max100_implicit_h/processed/val_source_indices.npy
+1b1d502fcd2ef2d5a0360981569a22d3ed37e329bd0e9a798c7b0b3b8a681945  crossdocked/processed/crossdocked_summary.json
+9afc3adf741d971502eba0cdde9fc0eac74a2595e57d4047f50bec99dcee269b  crossdocked/processed/test_data.lmdb/data.mdb
+af4a4807852d5f3a12d234e2c9bc8e06481d99ecfb5d83bbdea3f2bccc6defc8  crossdocked/processed/test_ligand_fns.txt
+ee43eaf5371ac7f65ac6263134808bd149dc4b261498a4d5bdfe7866f7f81d38  crossdocked/processed/test_smiles.txt
+c355aced53655f367ec229abd0a89988076f932c0abbfb95be9ba39e68935580  crossdocked/processed/train_data.lmdb/data.mdb
+f45ffda47091258db2a1f2bc4fa9d9a6822e9eac79bc6f057da1dfc45dc18ab4  crossdocked/processed/train_ligand_fns.txt
+2c91d870d33deef12b2f894f95a8ddc5dc2c214cf4725bd563ba04fcaf57c077  crossdocked/processed/train_smiles.txt
+d2c028113572fdd736a610c723d81079c94c52751834731eddbc4b1ad7e6ac95  crossdocked/processed/val_data.lmdb/data.mdb
+7c124ac9edc41f9893ecdb4d3360e94c8c5d75a4a2896da8dbd12ea4139ba4eb  crossdocked/processed/val_ligand_fns.txt
+c84d91a0198b99b8d0fd2166bd942008938c25589be293b41399d58935fb6b2e  crossdocked/processed/val_smiles.txt
+9d72a004630c18a481188403831f38951212f29667778a1107a8644660c7ebdc  crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_test_libinvent_5787bfca22b77a0fa6a5775b7c92bc452469e7bb5838af2b4046291260411ee9.lmdb/data.mdb
+305e9e790cf4f7221045aee95b32ab339a719560cd261b6fadae5c3ee79a4240  crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_train_libinvent_aa72fed0f06278a451d045e559a1c919de832a8b4ce673fde9997f213f16e5d8.lmdb/data.mdb
+d788bcacaaca9a33ec234318e0339a6d47c745e218f7841df3eed8dc37dbabc8  crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_val_libinvent_ab8df96e2a732a6d858b28955f7cfeeb3c303884a3572385c0ab8f16c368e4c3.lmdb/data.mdb
 c9b712563ad2509593aa48fddbb5145aa42a70c4791255b8eea2984f549cae6a  geom/processed/atom_tokens.txt
 e2533aa090751f1006a74d165aa2d4a7ac23dbf73a65eb624c2a81216cc7dff5  geom/processed/charge_tokens.txt
 40a31704ab58d0349daff35083d43dcf4771ef368fd9c8a8503c94fe844016c5  geom/processed/distributions.pt
 42b635ef938d2ec5a601044e4b01f3f84ed121f1bfaac984d86f180a8ccba3fd  geom/processed/edge_tokens.txt
+747cd401dcd3a361b8181c3d4f125af446a31c8d62150ac793f5b4fbe6571801  geom/processed/scaffold_groups/scaffold_test_8db814489de28e527f87d8750c75363043080fe4718bf6d69eadf58f46b26586.lmdb/data.mdb
+56daa9f6313c2563c16601c3c088756a28565909741894f43d6897fbdd9ca96f  geom/processed/scaffold_groups/scaffold_test_libinvent_1e641b4a4260a16ef7e3609a64011dd14a54d37526b9f21323da3b0d970f514b.lmdb/data.mdb
+72e37d1c0ae91d14f5af0de7bcd10933777adfb234a3573f08917aa28d3d0fd8  geom/processed/scaffold_groups/scaffold_test_linker_8bab1f94f2582726baa492e89298ab4765ad0904a80d382b959e9f86007c38af.lmdb/data.mdb
+07d5bef487587b57d5fca6ef07e46eba98f6dcea3d3bd24ecb3bf600cda37606  geom/processed/scaffold_groups/scaffold_train_5ed86e0a75448b44bb61911499efc77d8ce3ef92482d80dc932407bc01e1225f.lmdb/data.mdb
+69ee10e0793560c76ced7fa9ff8f5ab9b013559f8e8022e7b4c19db44fd5eb1c  geom/processed/scaffold_groups/scaffold_train_libinvent_2b550d56bf5bd0e029c8cd0786e4448e62ea855a4beb100869fba29d406da5d8.lmdb/data.mdb
+08e2cae1aecd98de4107e6c81670864b84b8c94c7f975ae0636a3b4a84b05e17  geom/processed/scaffold_groups/scaffold_train_linker_d4dc50b13ae835ee9e65ed76c2046b7188646c78d3238ef59f5d4e281bda48a3.lmdb/data.mdb
+a29853a1c753746a78e0b400e05e0008045068e27e095c6ef02ae99d487b0973  geom/processed/scaffold_groups/scaffold_val_1a1bcd01fdc8b388ee3b0c2dab0ae46661b5123d85e6c6a47e59ae7af3853caf.lmdb/data.mdb
+59bcf77ea28c10c97130d999ff5d17d32bf4e6557232af9e9f24cdfd5eb1c2d5  geom/processed/scaffold_groups/scaffold_val_libinvent_fcfb6fe607edd87c4cad38851416a934fd1e1cc26a987aa9033ac0fa483bfd81.lmdb/data.mdb
+94d9b2fc34c71d5d36567b3c84e05ada882589683f30dd9bd6c19b01654230a9  geom/processed/scaffold_groups/scaffold_val_linker_ab51efea950ff1316d642d23c6d683612e16a618ecd2c2be4aaee667b607657e.lmdb/data.mdb
 fed702c06980fabe450d7f652b911a3830ef5aef30f05eef4f4fb3bff7c5559c  geom/processed/test_data.lmdb/data.mdb
 f172426aba7d3dea24e2a5a74b9f313bce24bfbc227e12caf8e6cc49a31fc194  geom/processed/test_smiles.txt
 50d4bce48a9106dd3ea340262d476731a7734e5c56353508fef2ed8777ca5dbc  geom/processed/train_data.lmdb/data.mdb
@@ -53,9 +75,16 @@ e8f533e310170a31a7e5e5fe125447fbe0253de205966ae295713c98c6ac531c  qm9/processed/
 45ff09c48d164f6add1fa4b61d61564798d49dfebc697bf99a866dca60506d4c  qm9/processed/edge_tokens.txt
 e409ce5b1c6853122a7993c430fafff30751b180097b71368f7268c2288a2cf3  qm9/processed/pre_filter.pt
 e409ce5b1c6853122a7993c430fafff30751b180097b71368f7268c2288a2cf3  qm9/processed/pre_transform.pt
+3455dd34a8e979b1dd075887d3ee8087837283f444aac2305ebf2aaa03c0d575  qm9/processed/scaffold_groups/scaffold_test_c3846061e7cc71a06192a65d2e471a32810e6af8d5c702a090be90229e69272f.lmdb/data.mdb
+54a2dcd9b5feeb7ac391ff8a7ac20596bd18dc4dae1c6f1c03af3dc8b5bc9a21  qm9/processed/scaffold_groups/scaffold_test_heavy_8fa4bcbcd5eaaa6c6f7fdd207eb1e88f77bf9a7ca73913e2da4ed7587072ac31.lmdb/data.mdb
+6e294e35d600576bb45a1387d903b7c518c9b5870932fd740602b750598a179d  qm9/processed/scaffold_groups/scaffold_train_79c7df1fe1cbfef72b05683789b1702475b3949ca6978e5f1541a8316b625c47.lmdb/data.mdb
+0e77fe1c2a46d254fa7e35f6d7a22b76c32604e16ee006b7c40df8644963bc25  qm9/processed/scaffold_groups/scaffold_train_heavy_8b89ab808dbed5f98db534f316d957cfbeb5eadf5fe83cfb00a500be06eab8d2.lmdb/data.mdb
+6147a1595bccc09ee74b3d1a1bd6a2ea095b9612c18181b0764bc3600b31851f  qm9/processed/scaffold_groups/scaffold_val_2dbb79a8bc7a1e666ca49a741855e1b02f33cdbaae765388d783cc05a45045ba.lmdb/data.mdb
+cdad7b1278cef04e7b633a05accc4ab5d3fc3051b01b2fed9c84c8d910810296  qm9/processed/scaffold_groups/scaffold_val_heavy_5daf736e3c16065d054593c319a9e7123fda91785b6698c9ce2f89576902c734.lmdb/data.mdb
 ff01932f4eeb549e2d3553cbd23b0d1576f37f5d0022bdface6a17a53a0571c0  qm9/processed/test.pt
 373de39a5f56400cb6292fbf527e78e0ef7a9aedb22f3806c450cbe94cf9cc5b  qm9/processed/test_smiles.txt
 bb34400d4a23b0780ace72f682a65f79a4c7774948b6125d94d028423885377c  qm9/processed/train.pt
 fa854f7d2bf76c5c1261d35c4a624ea6bc107a81c3ab26d88b391d39eb3c355a  qm9/processed/train_smiles.txt
 fbdd9678ad911c8c03ad0bc88c6321005f7d01bafb974c52a0b17bd683850dd2  qm9/processed/val.pt
 3da517eb4dce07d46c58255935020d0f2923a8c0900feebf68434b67285b4fbc  qm9/processed/val_smiles.txt
+99ff279c1be6d63460700f6ab3832ea97f361224165c2bbb70c9ef5ad8cf90ba  scaffold_manifest.json

crossdocked/processed/crossdocked_summary.json

@@ -0,0 +1,361 @@
+{
+  "options": {
+    "schema_version": 2,
+    "processing": "diffdec",
+    "hydrogen_mode": "implicit",
+    "max_atoms": null,
+    "allowed_ligand_atom_symbols": null,
+    "val_fraction": 0.02,
+    "seed": 42
+  },
+  "upstream_revision": "f81996ace95ee45c2e1d23332252d38137b3a918",
+  "split_sha256": "7ba210bc9b8a89034b8e189f26dd055141b0cbcc7aab66898d68e84140ad6e3b",
+  "val_directories": [
+    "AFLC_ASPPU_1305_1660_0",
+    "AGAA_GEOSE_1_729_0",
+    "ALF_ECOLI_1_359_0",
+    "ANDR_HUMAN_666_919_ligBind_0",
+    "APOD_HUMAN_23_189_0",
+    "BTK_HUMAN_2_170_0",
+    "CCR5_HUMAN_1_352_0",
+    "COAD_STAAN_1_160_0",
+    "CRFR1_HUMAN_112_401_TM_0",
+    "CSK21_HUMAN_1_335_ATPsite_0",
+    "CSK21_HUMAN_1_335_beta_0",
+    "DCIP_AZOBR_2_545_allosteric_0",
+    "DEF1_BACCR_1_156_0",
+    "DPO1_THEAQ_292_832_0",
+    "DYR_MYCTU_4_161_0",
+    "FABI_BRANA_80_382_0",
+    "FTSZ_STAA8_7_316_0",
+    "GNAO_MOUSE_22_354_GTP_0",
+    "GPDA_LEIME_1_366_0",
+    "GRID2_HUMAN_439_813_0",
+    "GRM3_HUMAN_25_507_ECD_0",
+    "GSH1_YEAST_1_678_0",
+    "GUDD_ECOLI_1_446_0",
+    "HS71A_HUMAN_181_385_0",
+    "IMDH_CRYPV_1_400_0",
+    "INS_HUMAN_25_54_0",
+    "IRAK4_HUMAN_158_460_0",
+    "IRIS_CATRO_24_388_0",
+    "LPXC_PSEAE_1_299_0",
+    "MQMTN_HELPY_2_231_0",
+    "MTNA_BACSU_1_353_0",
+    "NANA_HAEIN_1_293_0",
+    "NANA_STAA8_2_293_0",
+    "NRAM_I75A5_83_470_0",
+    "NRAM_INBBE_71_465_0",
+    "OPRX_HUMAN_40_339_0",
+    "POLG_HRV2_1506_1687_0",
+    "PPAC_HUMAN_2_158_0",
+    "PPB1_HUMAN_23_506_0",
+    "PPDK_FLATR_80_953_0",
+    "PPHA_VARSP_1_290_0",
+    "PYRD_RAT_30_395_0",
+    "RBL_SYNP6_3_472_0",
+    "RHAD_ECOLI_1_274_0",
+    "RIFK_AMYMS_1_388_0",
+    "SAMP_HUMAN_20_223_0",
+    "SMO_HUMAN_44_187_0",
+    "STXB_BP933_20_89_0",
+    "TALY_RHOS4_1_523_0",
+    "TENA_BACSU_1_236_0",
+    "TERA_HUMAN_196_475_0",
+    "TIR1_ARATH_1_594_0",
+    "TPH1_HUMAN_103_400_0",
+    "VDAC1_HUMAN_1_283_0",
+    "YPT1_YEAST_1_172_0"
+  ],
+  "splits": {
+    "train": {
+      "count": 96874,
+      "source_count": 96893,
+      "status": {
+        "ok": 96874,
+        "pocket_empty": 19
+      },
+      "rejected": [
+        {
+          "source_index": 79008,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_262_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_262.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79011,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_270_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_270.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79015,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_295_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_295.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79019,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_77_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_77.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79032,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_127_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_127.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79057,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_227_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_227.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79059,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_146_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_146.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79088,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_261_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_261.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79099,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_143_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_143.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79101,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_231_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_231.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79102,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_286_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_286.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79106,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_244_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_244.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79125,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_264_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_264.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79137,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_140_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_140.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79139,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_274_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_274.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79164,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_47_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_47.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79167,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_299_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_299.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79171,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_151_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_151.sdf"
+          ],
+          "reason": "pocket_empty"
+        },
+        {
+          "source_index": 79172,
+          "pair": [
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_137_pocket10.pdb",
+            "RDM1_ARATH_7_163_0/2q3t_A_rec_2q3t_cps_lig_tt_docked_137.sdf"
+          ],
+          "reason": "pocket_empty"
+        }
+      ],
+      "residues": [
+        "ALA",
+        "ARG",
+        "ASN",
+        "ASP",
+        "CYS",
+        "GLN",
+        "GLU",
+        "GLY",
+        "HIS",
+        "ILE",
+        "LEU",
+        "LYS",
+        "MET",
+        "PHE",
+        "PRO",
+        "SER",
+        "THR",
+        "TRP",
+        "TYR",
+        "VAL"
+      ],
+      "ligand_atomic_numbers": {
+        "6": 1540187,
+        "8": 386647,
+        "7": 267440,
+        "15": 25123,
+        "17": 14775,
+        "9": 29956,
+        "16": 26262
+      },
+      "pocket_elements": {
+        "N": 6361807,
+        "C": 24692773,
+        "O": 7056453,
+        "S": 276361
+      }
+    },
+    "val": {
+      "count": 3107,
+      "source_count": 3107,
+      "status": {
+        "ok": 3107
+      },
+      "rejected": [],
+      "residues": [
+        "ALA",
+        "ARG",
+        "ASN",
+        "ASP",
+        "CYS",
+        "GLN",
+        "GLU",
+        "GLY",
+        "HIS",
+        "ILE",
+        "LEU",
+        "LYS",
+        "MET",
+        "PHE",
+        "PRO",
+        "SER",
+        "THR",
+        "TRP",
+        "TYR",
+        "VAL"
+      ],
+      "ligand_atomic_numbers": {
+        "6": 44626,
+        "8": 13580,
+        "7": 8816,
+        "15": 1167,
+        "9": 915,
+        "17": 435,
+        "16": 267
+      },
+      "pocket_elements": {
+        "N": 212433,
+        "C": 784484,
+        "O": 224250,
+        "S": 6875
+      }
+    },
+    "test": {
+      "count": 100,
+      "source_count": 100,
+      "status": {
+        "ok": 100
+      },
+      "rejected": [],
+      "residues": [
+        "ALA",
+        "ARG",
+        "ASN",
+        "ASP",
+        "CYS",
+        "GLN",
+        "GLU",
+        "GLY",
+        "HIS",
+        "ILE",
+        "LEU",
+        "LYS",
+        "MET",
+        "PHE",
+        "PRO",
+        "SER",
+        "THR",
+        "TRP",
+        "TYR",
+        "VAL"
+      ],
+      "ligand_atomic_numbers": {
+        "6": 1449,
+        "8": 499,
+        "7": 248,
+        "16": 23,
+        "15": 41,
+        "9": 4,
+        "17": 11
+      },
+      "pocket_elements": {
+        "N": 6178,
+        "C": 23776,
+        "O": 6805,
+        "S": 230
+      }
+    }
+  }
+}

crossdocked/processed/test_data.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9afc3adf741d971502eba0cdde9fc0eac74a2595e57d4047f50bec99dcee269b
+size 1794048

crossdocked/processed/test_ligand_fns.txt

@@ -0,0 +1,100 @@
+BSD_ASPTE_1_130_0/2z3h_A_rec_1wn6_bst_lig_tt_docked_3.sdf
+GLMU_STRPN_2_459_0/4aaw_A_rec_4ac3_r83_lig_tt_min_0.sdf
+GRK4_HUMAN_1_578_0/4yhj_A_rec_4yhj_an2_lig_tt_min_0.sdf
+GSTP1_HUMAN_2_210_0/14gs_A_rec_20gs_cbd_lig_tt_min_0.sdf
+GUX1_HYPJE_18_451_0/2v3r_A_rec_1dy4_snp_lig_tt_docked_1.sdf
+HDAC8_HUMAN_1_377_0/4rn0_B_rec_4rn1_l8g_lig_tt_min_0.sdf
+HDHA_ECOLI_1_255_0/1fmc_B_rec_1fmc_cho_lig_tt_docked_1.sdf
+HMD_METJA_1_358_0/3daf_A_rec_3daf_feg_lig_tt_docked_0.sdf
+CCPR_YEAST_69_361_0/1a2g_A_rec_4jmv_1ly_lig_tt_min_0.sdf
+IPMK_HUMAN_49_416_0/5w2g_A_rec_5w2i_adp_lig_tt_min_0.sdf
+CD38_HUMAN_44_300_0/3dzh_A_rec_3u4i_cvr_lig_tt_docked_0.sdf
+KS6A3_HUMAN_41_357_0/3g51_A_rec_3g51_anp_lig_tt_min_0.sdf
+CHOD_BREST_46_552_0/1coy_A_rec_1coy_and_lig_tt_docked_0.sdf
+LAT_MYCTU_1_449_0/2jjg_A_rec_2jjg_plp_lig_tt_min_0.sdf
+LMBL1_HUMAN_198_526_0/2rhy_A_rec_2rhy_mlz_lig_tt_min_0.sdf
+LMBL1_HUMAN_198_526_0/2pqw_A_rec_2rhy_mlz_lig_tt_min_0.sdf
+M3K14_HUMAN_321_678_0/4g3d_B_rec_4idv_13v_lig_tt_min_0.sdf
+MENE_BACSU_2_486_0/5bur_A_rec_5x8f_amp_lig_tt_docked_7.sdf
+NAGZ_VIBCH_1_330_0/3gs6_A_rec_2oxn_oan_lig_tt_docked_4.sdf
+NEP_HUMAN_54_750_0/1r1h_A_rec_1r1h_bir_lig_tt_docked_1.sdf
+NQO1_HUMAN_2_274_0/1dxo_C_rec_1gg5_e09_lig_tt_min_0.sdf
+NQO1_HUMAN_2_274_0/1gg5_A_rec_1kbo_340_lig_tt_min_0.sdf
+NR1H4_HUMAN_258_486_0/5q0k_A_rec_5q0q_9ld_lig_tt_docked_0.sdf
+OLIAC_CANSA_1_101_0/5b08_A_rec_5b09_4mx_lig_tt_min_0.sdf
+PA21B_PIG_23_146_0/2azy_A_rec_2azy_chd_lig_tt_docked_0.sdf
+PAK4_HUMAN_291_591_ATP_0/5i0b_A_rec_5vef_m77_lig_tt_min_0.sdf
+PHKG1_RABIT_6_296_ATPsite_0/1phk_A_rec_1phk_atp_lig_tt_min_0.sdf
+PHP_SULSO_1_314_0/4keu_A_rec_4ket_pg4_lig_tt_min_0.sdf
+COTA_BACSU_1_513_0/4q8b_B_rec_4q8b_sxx_lig_tt_min_0.sdf
+PLCD1_RAT_134_756_0/1djy_A_rec_1djz_ip2_lig_tt_min_0.sdf
+PNTM_STRAE_2_398_0/5l1v_A_rec_5l1v_7pf_lig_tt_docked_0.sdf
+CPXB_BACMB_2_464_0/4zfa_A_rec_1smj_pam_lig_tt_min_0.sdf
+PPIA_HUMAN_1_165_0/2rma_A_rec_3rdd_ea4_lig_tt_docked_0.sdf
+PTGIS_HUMAN_20_500_0/3b6h_A_rec_3b6h_mxd_lig_tt_min_0.sdf
+QPCT_HUMAN_33_361_0/2zen_A_rec_2afx_1bn_lig_tt_docked_7.sdf
+RIBB_VIBCH_2_218_0/4p6p_A_rec_4p77_5rp_lig_tt_docked_0.sdf
+RG1_RAUSE_1_513_0/3u5y_B_rec_3u57_dh8_lig_tt_min_0.sdf
+ROCO4_DICDI_1009_1292_0/4f1m_A_rec_4f1m_acp_lig_tt_min_0.sdf
+DPO4_SULSO_1_347_0/4tqr_A_rec_2xca_doc_lig_tt_min_0.sdf
+SDIA_ECOLI_1_171_0/4lfu_A_rec_4y13_480_lig_tt_min_0.sdf
+DPP2_HUMAN_27_492_0/3jyh_A_rec_3n0t_opy_lig_tt_min_0.sdf
+TBK1_HUMAN_1_303_0/4iwq_A_rec_4jlc_su6_lig_tt_min_0.sdf
+TRAR_RHIRD_1_234_0/1l3l_A_rec_1l3l_lae_lig_tt_min_0.sdf
+UBE2T_HUMAN_1_156_0/5ngz_A_rec_5ngz_2bg_lig_tt_min_0.sdf
+VAOX_PENSI_1_560_0/1e8h_A_rec_1e8h_adp_lig_tt_min_0.sdf
+XANLY_BACGL_26_777_0/2e24_A_rec_1j0n_ceg_lig_tt_docked_14.sdf
+EFTU1_ECOLI_2_178_0/2hcj_B_rec_2hcj_gdp_lig_tt_docked_0.sdf
+F16P1_HUMAN_1_338_0/3kc1_A_rec_3kc1_2t6_lig_tt_min_0.sdf
+FKB1A_HUMAN_2_108_0/1d7j_A_rec_1tco_fk5_lig_tt_docked_0.sdf
+IDHP_HUMAN_40_452_0/4ja8_B_rec_4ja8_1k9_lig_tt_docked_0.sdf
+IMA1_HUMAN_68_497_0/4u5s_A_rec_4u54_3c5_lig_tt_min_0.sdf
+MCCF_ECOLX_1_344_0/4iiy_A_rec_3tle_gsu_lig_tt_docked_12.sdf
+MURA_ECOLI_1_419_catalytic_0/3v4t_A_rec_4e7f_udp_lig_tt_min_0.sdf
+NOS1_HUMAN_302_723_0/3tym_A_rec_3n5v_xfh_lig_tt_min_0.sdf
+NOS1_HUMAN_302_723_0/4d7o_A_rec_3n5z_xfm_lig_tt_min_0.sdf
+NOS2_HUMAN_78_505_0/3ej8_A_rec_2nsi_itu_lig_tt_min_0.sdf
+NOS3_HUMAN_65_480_0/1rs9_A_rec_1dmk_itu_lig_tt_min_0.sdf
+NOS3_HUMAN_65_480_0/4kcq_A_rec_4cwv_hw8_lig_tt_min_0.sdf
+NPD_THEMA_1_246_0/3pdh_A_rec_4buz_ocz_lig_tt_min_0.sdf
+ODBB_THET8_1_324_0/1umd_B_rec_1umb_tdp_lig_tt_docked_1.sdf
+P2Y12_HUMAN_1_342_0/4pxz_A_rec_4pxz_6ad_lig_tt_min_0.sdf
+PA2B8_DABRR_1_121_0/2gns_A_rec_4qer_stl_lig_tt_min_0.sdf
+PAC_ECOLX_27_846_0/1ai4_A_rec_1ai5_mnp_lig_tt_docked_0.sdf
+POL_FOAMV_861_1060_0/5mma_A_rec_4ztf_x2p_lig_tt_min_0.sdf
+AROE_THET8_1_263_0/2cy0_A_rec_2d5c_skm_lig_tt_min_0.sdf
+PYRD_TRYCC_2_314_catalytic_0/3w83_B_rec_2e6d_fum_lig_tt_min_0.sdf
+PYRD_TRYCC_2_314_catalytic_0/2e6d_A_rec_2e6d_fum_lig_tt_min_0.sdf
+PYRE_BACAN_1_210_0/4rv4_A_rec_4rv4_prp_lig_tt_docked_2.sdf
+SIR3_HUMAN_117_398_0/5d7n_D_rec_4jt9_1ns_lig_tt_min_0.sdf
+BAZ2A_HUMAN_1795_1898_0/5mgl_A_rec_5mgl_7mu_lig_tt_min_0.sdf
+SQHC_ALIAD_1_631_0/1h36_A_rec_1o79_r23_lig_tt_docked_5.sdf
+TIAM1_HUMAN_840_931_0/4gvd_A_rec_4nxr_ans_lig_tt_min_0.sdf
+TNKS1_HUMAN_1099_1319_0/4tos_A_rec_4tos_355_lig_tt_min_0.sdf
+TNKS2_HUMAN_948_1162_0/5aeh_A_rec_5aeh_8ir_lig_tt_docked_0.sdf
+UPPS_ECOLI_1_253_0/4h3c_A_rec_5cqj_53q_lig_tt_docked_2.sdf
+Y635_MYCTU_1_158_0/4rlu_A_rec_4rlu_hcc_lig_tt_min_0.sdf
+ABL2_HUMAN_274_551_0/4xli_B_rec_4xli_1n1_lig_tt_min_0.sdf
+ACE_HUMAN_650_1230_0/3l3n_A_rec_2iux_nxa_lig_tt_docked_2.sdf
+BGAT_HUMAN_63_353_0/5tjn_A_rec_1zj1_nlc_lig_tt_docked_4.sdf
+AK1BA_HUMAN_1_316_0/5liu_X_rec_4gq0_qap_lig_tt_min_0.sdf
+AKT1_HUMAN_1_137_0/3o96_A_rec_3o96_iqo_lig_tt_docked_2.sdf
+BGL07_ORYSJ_25_504_0/4qlk_A_rec_4qlk_ctt_lig_tt_docked_0.sdf
+ATS5_HUMAN_262_480_0/3hy9_B_rec_3hyg_099_lig_tt_min_0.sdf
+BACE2_HUMAN_76_460_0/4bel_A_rec_2ewy_dbo_lig_tt_min_0.sdf
+BAPA_SPHXN_30_402_0/3nfb_A_rec_3nfb_oae_lig_tt_docked_2.sdf
+BTRN_BACCI_2_250_0/4m7t_A_rec_4m7t_sam_lig_tt_min_0.sdf
+CAT_ECOLX_1_219_0/3u9f_C_rec_3u9f_clm_lig_tt_min_0.sdf
+CDK6_HUMAN_1_312_0/4aua_A_rec_4aua_4au_lig_it2_tt_docked_7.sdf
+CDK6_HUMAN_1_312_0/2f2c_B_rec_1xo2_fse_lig_tt_min_0.sdf
+CHIB1_ASPFM_39_433_0/3chc_B_rec_3ch9_xrg_lig_tt_min_0.sdf
+CHIA_SERMA_19_563_0/1k9t_A_rec_2wlz_dio_lig_tt_min_0.sdf
+CHIB_SERMA_1_499_0/1h0i_A_rec_1e6z_ngo_lig_it2_tt_docked_15.sdf
+CHIB_SERMA_1_499_0/4z2g_A_rec_4z2g_m6v_lig_tt_docked_16.sdf
+COAA_MYCTU_1_312_0/3af2_A_rec_3af4_gcp_lig_tt_min_0.sdf
+CONA_CANCT_1_237_0/1jn2_P_rec_1val_png_lig_tt_docked_11.sdf
+DFPA_LOLVU_2_314_0/3li4_A_rec_2gvv_di9_lig_tt_min_0.sdf
+DHAK_ECOLI_1_356_0/3pnm_A_rec_3pnq_2ha_lig_tt_docked_10.sdf
+DIDH_RAT_1_319_0/1afs_A_rec_1afs_tes_lig_tt_min_0.sdf
+DYRK2_HUMAN_145_550_0/4azf_A_rec_5lxc_7aa_lig_tt_min_0.sdf
+EXG1_CANAL_41_438_0/2pc8_A_rec_1eqc_cts_lig_tt_docked_6.sdf

crossdocked/processed/test_smiles.txt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:ee43eaf5371ac7f65ac6263134808bd149dc4b261498a4d5bdfe7866f7f81d38
+size 5589

crossdocked/processed/train_data.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c355aced53655f367ec229abd0a89988076f932c0abbfb95be9ba39e68935580
+size 1808236544

crossdocked/processed/train_smiles.txt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:2c91d870d33deef12b2f894f95a8ddc5dc2c214cf4725bd563ba04fcaf57c077
+size 5249904

crossdocked/processed/val_data.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d2c028113572fdd736a610c723d81079c94c52751834731eddbc4b1ad7e6ac95
+size 57618432

crossdocked/processed/val_smiles.txt

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:c84d91a0198b99b8d0fd2166bd942008938c25589be293b41399d58935fb6b2e
+size 167212

crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_test_libinvent_5787bfca22b77a0fa6a5775b7c92bc452469e7bb5838af2b4046291260411ee9.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:9d72a004630c18a481188403831f38951212f29667778a1107a8644660c7ebdc
+size 24576

crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_train_libinvent_aa72fed0f06278a451d045e559a1c919de832a8b4ce673fde9997f213f16e5d8.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:305e9e790cf4f7221045aee95b32ab339a719560cd261b6fadae5c3ee79a4240
+size 15794176

crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_val_libinvent_ab8df96e2a732a6d858b28955f7cfeeb3c303884a3572385c0ab8f16c368e4c3.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:d788bcacaaca9a33ec234318e0339a6d47c745e218f7841df3eed8dc37dbabc8
+size 516096

geom/processed/scaffold_groups/scaffold_test_8db814489de28e527f87d8750c75363043080fe4718bf6d69eadf58f46b26586.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:747cd401dcd3a361b8181c3d4f125af446a31c8d62150ac793f5b4fbe6571801
+size 650547200

geom/processed/scaffold_groups/scaffold_test_libinvent_1e641b4a4260a16ef7e3609a64011dd14a54d37526b9f21323da3b0d970f514b.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:56daa9f6313c2563c16601c3c088756a28565909741894f43d6897fbdd9ca96f
+size 439762944

geom/processed/scaffold_groups/scaffold_test_linker_8bab1f94f2582726baa492e89298ab4765ad0904a80d382b959e9f86007c38af.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:72e37d1c0ae91d14f5af0de7bcd10933777adfb234a3573f08917aa28d3d0fd8
+size 933044224

geom/processed/scaffold_groups/scaffold_val_1a1bcd01fdc8b388ee3b0c2dab0ae46661b5123d85e6c6a47e59ae7af3853caf.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:a29853a1c753746a78e0b400e05e0008045068e27e095c6ef02ae99d487b0973
+size 648945664

geom/processed/scaffold_groups/scaffold_val_libinvent_fcfb6fe607edd87c4cad38851416a934fd1e1cc26a987aa9033ac0fa483bfd81.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:59bcf77ea28c10c97130d999ff5d17d32bf4e6557232af9e9f24cdfd5eb1c2d5
+size 439648256

geom/processed/scaffold_groups/scaffold_val_linker_ab51efea950ff1316d642d23c6d683612e16a618ecd2c2be4aaee667b607657e.lmdb/data.mdb

@@ -0,0 +1,3 @@
+version https://git-lfs.github.com/spec/v1
+oid sha256:94d9b2fc34c71d5d36567b3c84e05ada882589683f30dd9bd6c19b01654230a9
+size 929665024

manifest.json

@@ -11,9 +11,13 @@
         "val": 20000,
         "test": 12947
       },
-      "bytes": 326429798,
+      "bytes": 467422310,
       "hydrogen_mode": "explicit",
-      "model_subfolder": "qm9/explicit_h"
+      "model_subfolder": "qm9/explicit_h",
+      "scaffold_kinds": [
+        "murcko",
+        "heavy"
+      ]
     },
     {
       "directory": "geom",
@@ -22,9 +26,14 @@
         "val": 703830,
         "test": 706568
       },
-      "bytes": 56170381627,
+      "bytes": 76344172859,
       "hydrogen_mode": "explicit",
-      "model_subfolder": "geom/explicit_h"
+      "model_subfolder": "geom/explicit_h",
+      "scaffold_kinds": [
+        "murcko",
+        "libinvent",
+        "linker"
+      ]
     },
     {
       "directory": "chembl3d",
@@ -58,9 +67,24 @@
       "bytes": 9924590560,
       "hydrogen_mode": "implicit",
       "model_subfolder": "chembl3d/implicit_h"
+    },
+    {
+      "directory": "crossdocked",
+      "splits": {
+        "train": 96874,
+        "val": 3107,
+        "test": 100
+      },
+      "hydrogen_mode": "implicit",
+      "model_subfolder": null,
+      "pretrained_assets": "chembl3d_max100_implicit_h/processed",
+      "bytes": 1895405669,
+      "scaffold_kinds": [
+        "libinvent"
+      ]
     }
   ],
-  "total_data_bytes": 95942750644,
+  "total_data_bytes": 118152947286,
   "files": [
     {
       "path": "chembl3d/processed/atom_tokens.txt",
@@ -257,6 +281,71 @@
       "bytes": 1474488,
       "sha256": "555ccc8732301adf3c9b8c0ab0a768092f78773cec10ae8a65ce201e383f9f87"
     },
+    {
+      "path": "crossdocked/processed/crossdocked_summary.json",
+      "bytes": 9586,
+      "sha256": "1b1d502fcd2ef2d5a0360981569a22d3ed37e329bd0e9a798c7b0b3b8a681945"
+    },
+    {
+      "path": "crossdocked/processed/test_data.lmdb/data.mdb",
+      "bytes": 1794048,
+      "sha256": "9afc3adf741d971502eba0cdde9fc0eac74a2595e57d4047f50bec99dcee269b"
+    },
+    {
+      "path": "crossdocked/processed/test_ligand_fns.txt",
+      "bytes": 5851,
+      "sha256": "af4a4807852d5f3a12d234e2c9bc8e06481d99ecfb5d83bbdea3f2bccc6defc8"
+    },
+    {
+      "path": "crossdocked/processed/test_smiles.txt",
+      "bytes": 5589,
+      "sha256": "ee43eaf5371ac7f65ac6263134808bd149dc4b261498a4d5bdfe7866f7f81d38"
+    },
+    {
+      "path": "crossdocked/processed/train_data.lmdb/data.mdb",
+      "bytes": 1808236544,
+      "sha256": "c355aced53655f367ec229abd0a89988076f932c0abbfb95be9ba39e68935580"
+    },
+    {
+      "path": "crossdocked/processed/train_ligand_fns.txt",
+      "bytes": 5787523,
+      "sha256": "f45ffda47091258db2a1f2bc4fa9d9a6822e9eac79bc6f057da1dfc45dc18ab4"
+    },
+    {
+      "path": "crossdocked/processed/train_smiles.txt",
+      "bytes": 5249904,
+      "sha256": "2c91d870d33deef12b2f894f95a8ddc5dc2c214cf4725bd563ba04fcaf57c077"
+    },
+    {
+      "path": "crossdocked/processed/val_data.lmdb/data.mdb",
+      "bytes": 57618432,
+      "sha256": "d2c028113572fdd736a610c723d81079c94c52751834731eddbc4b1ad7e6ac95"
+    },
+    {
+      "path": "crossdocked/processed/val_ligand_fns.txt",
+      "bytes": 196132,
+      "sha256": "7c124ac9edc41f9893ecdb4d3360e94c8c5d75a4a2896da8dbd12ea4139ba4eb"
+    },
+    {
+      "path": "crossdocked/processed/val_smiles.txt",
+      "bytes": 167212,
+      "sha256": "c84d91a0198b99b8d0fd2166bd942008938c25589be293b41399d58935fb6b2e"
+    },
+    {
+      "path": "crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_test_libinvent_5787bfca22b77a0fa6a5775b7c92bc452469e7bb5838af2b4046291260411ee9.lmdb/data.mdb",
+      "bytes": 24576,
+      "sha256": "9d72a004630c18a481188403831f38951212f29667778a1107a8644660c7ebdc"
+    },
+    {
+      "path": "crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_train_libinvent_aa72fed0f06278a451d045e559a1c919de832a8b4ce673fde9997f213f16e5d8.lmdb/data.mdb",
+      "bytes": 15794176,
+      "sha256": "305e9e790cf4f7221045aee95b32ab339a719560cd261b6fadae5c3ee79a4240"
+    },
+    {
+      "path": "crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_val_libinvent_ab8df96e2a732a6d858b28955f7cfeeb3c303884a3572385c0ab8f16c368e4c3.lmdb/data.mdb",
+      "bytes": 516096,
+      "sha256": "d788bcacaaca9a33ec234318e0339a6d47c745e218f7841df3eed8dc37dbabc8"
+    },
     {
       "path": "geom/processed/atom_tokens.txt",
       "bytes": 22,
@@ -277,6 +366,51 @@
       "bytes": 16,
       "sha256": "42b635ef938d2ec5a601044e4b01f3f84ed121f1bfaac984d86f180a8ccba3fd"
     },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_test_8db814489de28e527f87d8750c75363043080fe4718bf6d69eadf58f46b26586.lmdb/data.mdb",
+      "bytes": 650547200,
+      "sha256": "747cd401dcd3a361b8181c3d4f125af446a31c8d62150ac793f5b4fbe6571801"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_test_libinvent_1e641b4a4260a16ef7e3609a64011dd14a54d37526b9f21323da3b0d970f514b.lmdb/data.mdb",
+      "bytes": 439762944,
+      "sha256": "56daa9f6313c2563c16601c3c088756a28565909741894f43d6897fbdd9ca96f"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_test_linker_8bab1f94f2582726baa492e89298ab4765ad0904a80d382b959e9f86007c38af.lmdb/data.mdb",
+      "bytes": 933044224,
+      "sha256": "72e37d1c0ae91d14f5af0de7bcd10933777adfb234a3573f08917aa28d3d0fd8"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_train_5ed86e0a75448b44bb61911499efc77d8ce3ef92482d80dc932407bc01e1225f.lmdb/data.mdb",
+      "bytes": 5199212544,
+      "sha256": "07d5bef487587b57d5fca6ef07e46eba98f6dcea3d3bd24ecb3bf600cda37606"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_train_libinvent_2b550d56bf5bd0e029c8cd0786e4448e62ea855a4beb100869fba29d406da5d8.lmdb/data.mdb",
+      "bytes": 3514236928,
+      "sha256": "69ee10e0793560c76ced7fa9ff8f5ab9b013559f8e8022e7b4c19db44fd5eb1c"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_train_linker_d4dc50b13ae835ee9e65ed76c2046b7188646c78d3238ef59f5d4e281bda48a3.lmdb/data.mdb",
+      "bytes": 7418728448,
+      "sha256": "08e2cae1aecd98de4107e6c81670864b84b8c94c7f975ae0636a3b4a84b05e17"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_val_1a1bcd01fdc8b388ee3b0c2dab0ae46661b5123d85e6c6a47e59ae7af3853caf.lmdb/data.mdb",
+      "bytes": 648945664,
+      "sha256": "a29853a1c753746a78e0b400e05e0008045068e27e095c6ef02ae99d487b0973"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_val_libinvent_fcfb6fe607edd87c4cad38851416a934fd1e1cc26a987aa9033ac0fa483bfd81.lmdb/data.mdb",
+      "bytes": 439648256,
+      "sha256": "59bcf77ea28c10c97130d999ff5d17d32bf4e6557232af9e9f24cdfd5eb1c2d5"
+    },
+    {
+      "path": "geom/processed/scaffold_groups/scaffold_val_linker_ab51efea950ff1316d642d23c6d683612e16a618ecd2c2be4aaee667b607657e.lmdb/data.mdb",
+      "bytes": 929665024,
+      "sha256": "94d9b2fc34c71d5d36567b3c84e05ada882589683f30dd9bd6c19b01654230a9"
+    },
     {
       "path": "geom/processed/test_data.lmdb/data.mdb",
       "bytes": 5627314176,
@@ -337,6 +471,36 @@
       "bytes": 1261,
       "sha256": "e409ce5b1c6853122a7993c430fafff30751b180097b71368f7268c2288a2cf3"
     },
+    {
+      "path": "qm9/processed/scaffold_groups/scaffold_test_c3846061e7cc71a06192a65d2e471a32810e6af8d5c702a090be90229e69272f.lmdb/data.mdb",
+      "bytes": 5865472,
+      "sha256": "3455dd34a8e979b1dd075887d3ee8087837283f444aac2305ebf2aaa03c0d575"
+    },
+    {
+      "path": "qm9/processed/scaffold_groups/scaffold_test_heavy_8fa4bcbcd5eaaa6c6f7fdd207eb1e88f77bf9a7ca73913e2da4ed7587072ac31.lmdb/data.mdb",
+      "bytes": 6586368,
+      "sha256": "54a2dcd9b5feeb7ac391ff8a7ac20596bd18dc4dae1c6f1c03af3dc8b5bc9a21"
+    },
+    {
+      "path": "qm9/processed/scaffold_groups/scaffold_train_79c7df1fe1cbfef72b05683789b1702475b3949ca6978e5f1541a8316b625c47.lmdb/data.mdb",
+      "bytes": 51810304,
+      "sha256": "6e294e35d600576bb45a1387d903b7c518c9b5870932fd740602b750598a179d"
+    },
+    {
+      "path": "qm9/processed/scaffold_groups/scaffold_train_heavy_8b89ab808dbed5f98db534f316d957cfbeb5eadf5fe83cfb00a500be06eab8d2.lmdb/data.mdb",
+      "bytes": 55472128,
+      "sha256": "0e77fe1c2a46d254fa7e35f6d7a22b76c32604e16ee006b7c40df8644963bc25"
+    },
+    {
+      "path": "qm9/processed/scaffold_groups/scaffold_val_2dbb79a8bc7a1e666ca49a741855e1b02f33cdbaae765388d783cc05a45045ba.lmdb/data.mdb",
+      "bytes": 9908224,
+      "sha256": "6147a1595bccc09ee74b3d1a1bd6a2ea095b9612c18181b0764bc3600b31851f"
+    },
+    {
+      "path": "qm9/processed/scaffold_groups/scaffold_val_heavy_5daf736e3c16065d054593c319a9e7123fda91785b6698c9ce2f89576902c734.lmdb/data.mdb",
+      "bytes": 11350016,
+      "sha256": "cdad7b1278cef04e7b633a05accc4ab5d3fc3051b01b2fed9c84c8d910810296"
+    },
     {
       "path": "qm9/processed/test.pt",
       "bytes": 28799853,
@@ -366,6 +530,13 @@
       "path": "qm9/processed/val_smiles.txt",
       "bytes": 313248,
       "sha256": "3da517eb4dce07d46c58255935020d0f2923a8c0900feebf68434b67285b4fbc"
+    },
+    {
+      "path": "scaffold_manifest.json",
+      "bytes": 7229,
+      "sha256": "99ff279c1be6d63460700f6ab3832ea97f361224165c2bbb70c9ef5ad8cf90ba"
     }
-  ]
+  ],
+  "updated_date": "2026-10-19",
+  "scaffold_manifest": "scaffold_manifest.json"
 }

scaffold_manifest.json

@@ -0,0 +1,169 @@
+{
+  "version": 1,
+  "created_date": "2026-10-19",
+  "selection_policy": "Original atom selections preserved; portable source metadata added without recomputing cuts.",
+  "caches": [
+    {
+      "dataset": "qm9",
+      "split": "train",
+      "kind": "murcko",
+      "path": "qm9/processed/scaffold_groups/scaffold_train_79c7df1fe1cbfef72b05683789b1702475b3949ca6978e5f1541a8316b625c47.lmdb/data.mdb",
+      "source_sha256": "bb34400d4a23b0780ace72f682a65f79a4c7774948b6125d94d028423885377c",
+      "records": 100000,
+      "scaffold_records": 90106
+    },
+    {
+      "dataset": "qm9",
+      "split": "train",
+      "kind": "heavy",
+      "path": "qm9/processed/scaffold_groups/scaffold_train_heavy_8b89ab808dbed5f98db534f316d957cfbeb5eadf5fe83cfb00a500be06eab8d2.lmdb/data.mdb",
+      "source_sha256": "bb34400d4a23b0780ace72f682a65f79a4c7774948b6125d94d028423885377c",
+      "records": 100000,
+      "scaffold_records": 99624
+    },
+    {
+      "dataset": "qm9",
+      "split": "val",
+      "kind": "murcko",
+      "path": "qm9/processed/scaffold_groups/scaffold_val_2dbb79a8bc7a1e666ca49a741855e1b02f33cdbaae765388d783cc05a45045ba.lmdb/data.mdb",
+      "source_sha256": "fbdd9678ad911c8c03ad0bc88c6321005f7d01bafb974c52a0b17bd683850dd2",
+      "records": 20000,
+      "scaffold_records": 16908
+    },
+    {
+      "dataset": "qm9",
+      "split": "val",
+      "kind": "heavy",
+      "path": "qm9/processed/scaffold_groups/scaffold_val_heavy_5daf736e3c16065d054593c319a9e7123fda91785b6698c9ce2f89576902c734.lmdb/data.mdb",
+      "source_sha256": "fbdd9678ad911c8c03ad0bc88c6321005f7d01bafb974c52a0b17bd683850dd2",
+      "records": 20000,
+      "scaffold_records": 19962
+    },
+    {
+      "dataset": "qm9",
+      "split": "test",
+      "kind": "murcko",
+      "path": "qm9/processed/scaffold_groups/scaffold_test_c3846061e7cc71a06192a65d2e471a32810e6af8d5c702a090be90229e69272f.lmdb/data.mdb",
+      "source_sha256": "ff01932f4eeb549e2d3553cbd23b0d1576f37f5d0022bdface6a17a53a0571c0",
+      "records": 12947,
+      "scaffold_records": 11400
+    },
+    {
+      "dataset": "qm9",
+      "split": "test",
+      "kind": "heavy",
+      "path": "qm9/processed/scaffold_groups/scaffold_test_heavy_8fa4bcbcd5eaaa6c6f7fdd207eb1e88f77bf9a7ca73913e2da4ed7587072ac31.lmdb/data.mdb",
+      "source_sha256": "ff01932f4eeb549e2d3553cbd23b0d1576f37f5d0022bdface6a17a53a0571c0",
+      "records": 12947,
+      "scaffold_records": 12633
+    },
+    {
+      "dataset": "geom",
+      "split": "train",
+      "kind": "murcko",
+      "path": "geom/processed/scaffold_groups/scaffold_train_5ed86e0a75448b44bb61911499efc77d8ce3ef92482d80dc932407bc01e1225f.lmdb/data.mdb",
+      "source_sha256": "50d4bce48a9106dd3ea340262d476731a7734e5c56353508fef2ed8777ca5dbc",
+      "records": 5645654,
+      "scaffold_records": 5097586
+    },
+    {
+      "dataset": "geom",
+      "split": "train",
+      "kind": "libinvent",
+      "path": "geom/processed/scaffold_groups/scaffold_train_libinvent_2b550d56bf5bd0e029c8cd0786e4448e62ea855a4beb100869fba29d406da5d8.lmdb/data.mdb",
+      "source_sha256": "50d4bce48a9106dd3ea340262d476731a7734e5c56353508fef2ed8777ca5dbc",
+      "records": 5645654,
+      "scaffold_records": 3637297
+    },
+    {
+      "dataset": "geom",
+      "split": "train",
+      "kind": "linker",
+      "path": "geom/processed/scaffold_groups/scaffold_train_linker_d4dc50b13ae835ee9e65ed76c2046b7188646c78d3238ef59f5d4e281bda48a3.lmdb/data.mdb",
+      "source_sha256": "50d4bce48a9106dd3ea340262d476731a7734e5c56353508fef2ed8777ca5dbc",
+      "records": 5645654,
+      "scaffold_records": 4704171
+    },
+    {
+      "dataset": "geom",
+      "split": "val",
+      "kind": "murcko",
+      "path": "geom/processed/scaffold_groups/scaffold_val_1a1bcd01fdc8b388ee3b0c2dab0ae46661b5123d85e6c6a47e59ae7af3853caf.lmdb/data.mdb",
+      "source_sha256": "fb1658086c3b12c2e396c554790bd39e449d1abac03bc8e21f63489ac526b2fe",
+      "records": 703830,
+      "scaffold_records": 635746
+    },
+    {
+      "dataset": "geom",
+      "split": "val",
+      "kind": "libinvent",
+      "path": "geom/processed/scaffold_groups/scaffold_val_libinvent_fcfb6fe607edd87c4cad38851416a934fd1e1cc26a987aa9033ac0fa483bfd81.lmdb/data.mdb",
+      "source_sha256": "fb1658086c3b12c2e396c554790bd39e449d1abac03bc8e21f63489ac526b2fe",
+      "records": 703830,
+      "scaffold_records": 453099
+    },
+    {
+      "dataset": "geom",
+      "split": "val",
+      "kind": "linker",
+      "path": "geom/processed/scaffold_groups/scaffold_val_linker_ab51efea950ff1316d642d23c6d683612e16a618ecd2c2be4aaee667b607657e.lmdb/data.mdb",
+      "source_sha256": "fb1658086c3b12c2e396c554790bd39e449d1abac03bc8e21f63489ac526b2fe",
+      "records": 703830,
+      "scaffold_records": 585989
+    },
+    {
+      "dataset": "geom",
+      "split": "test",
+      "kind": "murcko",
+      "path": "geom/processed/scaffold_groups/scaffold_test_8db814489de28e527f87d8750c75363043080fe4718bf6d69eadf58f46b26586.lmdb/data.mdb",
+      "source_sha256": "fed702c06980fabe450d7f652b911a3830ef5aef30f05eef4f4fb3bff7c5559c",
+      "records": 706568,
+      "scaffold_records": 634888
+    },
+    {
+      "dataset": "geom",
+      "split": "test",
+      "kind": "libinvent",
+      "path": "geom/processed/scaffold_groups/scaffold_test_libinvent_1e641b4a4260a16ef7e3609a64011dd14a54d37526b9f21323da3b0d970f514b.lmdb/data.mdb",
+      "source_sha256": "fed702c06980fabe450d7f652b911a3830ef5aef30f05eef4f4fb3bff7c5559c",
+      "records": 706568,
+      "scaffold_records": 454914
+    },
+    {
+      "dataset": "geom",
+      "split": "test",
+      "kind": "linker",
+      "path": "geom/processed/scaffold_groups/scaffold_test_linker_8bab1f94f2582726baa492e89298ab4765ad0904a80d382b959e9f86007c38af.lmdb/data.mdb",
+      "source_sha256": "fed702c06980fabe450d7f652b911a3830ef5aef30f05eef4f4fb3bff7c5559c",
+      "records": 706568,
+      "scaffold_records": 586509
+    },
+    {
+      "dataset": "crossdocked",
+      "split": "train",
+      "kind": "libinvent",
+      "path": "crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_train_libinvent_aa72fed0f06278a451d045e559a1c919de832a8b4ce673fde9997f213f16e5d8.lmdb/data.mdb",
+      "source_sha256": "c355aced53655f367ec229abd0a89988076f932c0abbfb95be9ba39e68935580",
+      "records": 96874,
+      "scaffold_records": 42251
+    },
+    {
+      "dataset": "crossdocked",
+      "split": "val",
+      "kind": "libinvent",
+      "path": "crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_val_libinvent_ab8df96e2a732a6d858b28955f7cfeeb3c303884a3572385c0ab8f16c368e4c3.lmdb/data.mdb",
+      "source_sha256": "d2c028113572fdd736a610c723d81079c94c52751834731eddbc4b1ad7e6ac95",
+      "records": 3107,
+      "scaffold_records": 1032
+    },
+    {
+      "dataset": "crossdocked",
+      "split": "test",
+      "kind": "libinvent",
+      "path": "crossdocked/scaffold_groups/70f24e5a9ad03fe9dcc4bb9638986ffecc2a89f664bfe4767778c3577bf6c471/scaffold_test_libinvent_5787bfca22b77a0fa6a5775b7c92bc452469e7bb5838af2b4046291260411ee9.lmdb/data.mdb",
+      "source_sha256": "9afc3adf741d971502eba0cdde9fc0eac74a2595e57d4047f50bec99dcee269b",
+      "records": 100,
+      "scaffold_records": 31
+    }
+  ]
+}