Pinned Repositories
AToM-OpenMM
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
chemlabs
rdkit-tutorials
Tutorials to learn how to work with the RDKit
rdkit_summary
rdkit总结与实践
Reinvent
ReinventCommunity
target_prediction_L1000_signatures
This repository store the code used for the Frontiers in Chemistry publication : https://doi.org/10.3389/fchem.2020.00296.
PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
REINVENT4
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
FastEI
Ultra-fast and Accurate Spectrum Matching
kong0706's Repositories
kong0706/chemlabs
kong0706/rdkit-tutorials
Tutorials to learn how to work with the RDKit
kong0706/rdkit_summary
rdkit总结与实践
kong0706/Reinvent
kong0706/ReinventCommunity
kong0706/target_prediction_L1000_signatures
This repository store the code used for the Frontiers in Chemistry publication : https://doi.org/10.3389/fchem.2020.00296.