Pinned Repositories
attfppost
nusCM5239project
QSPR on Abraham's H-bond parameters using RDKit and AutoGluon
posecheck
Pose checks for 3D Structure-based Drug Design methods
posecheck
Pose checks for 3D Structure-based Drug Design methods
GPIP
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
torchmd-net
Training neural network potentials
AndChenCM's Repositories
AndChenCM/attfppost
AndChenCM/nusCM5239project
QSPR on Abraham's H-bond parameters using RDKit and AutoGluon
AndChenCM/posecheck
Pose checks for 3D Structure-based Drug Design methods