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Pocket2Mol_RL_public
Pocket2Mol_RL_public PublicPublic repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>
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- pdb2pqr Public Forked from Electrostatics/pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
deargen/pdb2pqr’s past year of commit activity - Pocket2Mol_RL_public Public
Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>
deargen/Pocket2Mol_RL_public’s past year of commit activity - 3D-Generative-SBDD Public Forked from luost26/3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
deargen/3D-Generative-SBDD’s past year of commit activity - gypsum_dl Public Forked from durrantlab/gypsum_dl
Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3D models. It outputs models with alternate ionization, tautomeric, chiral, cis/trans isomeric, and ring-conformational states.
deargen/gypsum_dl’s past year of commit activity - molskill Public Forked from microsoft/molskill
Learning chemical intuition from humans in the loop. Supporting code.
deargen/molskill’s past year of commit activity
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