Update README.md
Browse files
README.md
CHANGED
|
@@ -19,6 +19,15 @@ The LigBoundConf 2.0 neutral dataset ended up with 3132 ligands.
|
|
| 19 |
|
| 20 |
This dataset is used to validate the StrainRelief method presented in here ([code](https://github.com/prescient-design/StrainRelief)).
|
| 21 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 22 |
---
|
| 23 |
license: apache-2.0
|
| 24 |
---
|
|
|
|
| 19 |
|
| 20 |
This dataset is used to validate the StrainRelief method presented in here ([code](https://github.com/prescient-design/StrainRelief)).
|
| 21 |
|
| 22 |
+
## Datasets
|
| 23 |
+
|
| 24 |
+
- SMILES.csv (mapping from ligand ids to SMILE strings)
|
| 25 |
+
- ligboundconf_2_raw.sdf
|
| 26 |
+
- ligboundconf_2_crest_local_min.sdf
|
| 27 |
+
- ligboundconf_2_xtb_global_min.sdf
|
| 28 |
+
- ligboundconf_2_molecules_and_energies.parquet (all structures for the sdfs above as RDKit.Mol binary objects with their corresponding DFT energies)
|
| 29 |
+
- strain_releif_output_mace_from_ligboundconf_xtb.parquet (the output from the StrainRelief tool when run on the xtb structures)
|
| 30 |
+
|
| 31 |
---
|
| 32 |
license: apache-2.0
|
| 33 |
---
|