5 projects
moldrug
MolDrug (from Molecule to Drug) is a python package for drug-oriented optimization on the chemical space.
aleimi
Stochastic Conformation Analysis at semi empirical level with ab initio refinement for small molecules
toff
toff is a python package to get topologies from the OpenFF initiative
StreamJSME
StreamJSME is a Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app
palmiche
A python package for automation of MD simulations