11 projects
stjames
structured JSON atom/molecule encoding scheme
steamroll
Package to convert 3D molecules to RDKit
rowan-python
Rowan Python Library
openconf
Conformer generation for drug-like molecules
pymsym
libmsym python binding
pypermm
pypermm
cctk
computational chemistry toolkit
pynanoflann
python wrapper for nanoflann
chromatics
simple analysis of chromatographic data
quick-fuoss
rapid estimation of ion-pair dissociation constants
presto-md
explicit solvent molecular dynamics
