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pengxingang / Pocket2Mol

Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
MIT License
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Sub-structure evaluation #13

Closed GRAPH-0 closed 1 year ago

GRAPH-0 commented 1 year ago

Hi, thanks for your nice work! It seems that the evaluation code for the distributions of bond angles and dihedral angles (Table 3 in the paper) is missing. Would you mind providing related codes for reproducing? Please let me know if I miss it in the repo.

pengxingang commented 1 year ago

Thanks for your interest. The bond angles and dihedral angles can be directly calculated using rdkit package so we did not provide them. But we can also provide them if you need them. We will upload them soon.

GRAPH-0 commented 1 year ago

Appreciate your quick response and update!

pengxingang commented 1 year ago

We have uploaded a file ring_angle_dihedral.ipynb to the directory evaluation which included the counting of rings, calculation of bond angles, and calculation of dihedral angles. Try it!

GRAPH-0 commented 1 year ago

Wow! Thanks for your clear codes!