6 projects
gypsum-dl
Open-source tool to generate 3D-ready small molecules for virtual screening
deepfrag2
DeepFrag2: A Deep Learning Framework for Fragment-Based Lead Optimization
dimorphite-dl
Adds hydrogen atoms to molecular representations as specified by pH
scoria
A lightweight molecule manipulation codebase.
pcaviz-durrantlab
A script to compress molecular dynamics simulations so they can be visualized with PCAViz in a web browser.
scoria_mda
A lightweight molecule manipulation codebase.
