Popular repositories Loading

1. DrugForge-ADMET DrugForge-ADMET Public

   Auditable generation and multi-objective triage of structurally diverse, drug-like molecules with RDKit.

   Python 10

2. gmxMMPBSA-last10ns-decomposition gmxMMPBSA-last10ns-decomposition Public

   A robust Bash workflow for last-10-ns MM-GBSA and explicit per-residue decomposition of pre-fitted GROMACS trajectories, with PBC safeguards, adaptive MPI validation, and automated error checks.

   Shell