jc32173's repositories
cheminfo_utils
Useful general chemoinformatics functions
Language:Python000
Language:Python000
deepchem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology
Language:PythonMIT000
ml_models
Initial code for training and loading ML models
Language:Python000
RISM_grids
Load, manipulate and visualise RISM data (from AMBER)
shape-it
Updated version of Silicos-it's shape-based alignment tool
Language:C++MIT000
simulate_DMTA_cycle
Simulate successive iterations of a DMTA cycle, including retraining predictive models and updating predictions at each iteration.
Language:Python000