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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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- Pocket2Mol_RL_public Public
Public repository of the paper <Fine-tuning Pocket-conditioned 3D Molecule Generation via Reinforcment Learning>
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- 3D-Generative-SBDD Public Forked from luost26/3D-Generative-SBDD
đź’Š A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
- pdb2pqr Public Forked from Electrostatics/pdb2pqr
PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.
- 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.
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- molskill Public Forked from microsoft/molskill
Learning chemical intuition from humans in the loop. Supporting code.
- degpred Public Forked from CHAOHOU-97/degpred
A deep learning model to predict E3 binding sites (degrons) on protein substrates
- GeoLDM Public Forked from MinkaiXu/GeoLDM
Geometric Latent Diffusion Models for 3D Molecule Generation
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