7 projects
bindflow
A snakemake-based workflow for binding free energy calculations using GROMACS.
StreamJSME
StreamJSME is a Streamlit component that use JSME to draw 2D molecules and use them on your Streamlit app
toff
toff is a python package to get topologies from open force fields.
moldrug
moldrug is a python package for drug-oriented optimization on the chemical space.
transrot
Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates
aleimi
Stochastic Conformation Analysis at semi empirical level with ab initio refinement for small molecules
palmiche
A python package for automation of MD simulations
