@AlexBuccheri
published Published 8 months ago
Xponge: A Python package to perform pre- and post-processing of molecular simulations
Python
@Xia-Yijie
published Published about 1 year ago
pyscreener: A Python Wrapper for Computational Docking Software
Python
@davidegraff
published Published over 1 year ago
OpenCADD-KLIFS: A Python package to fetch kinase data from the KLIFS database
Python Jupyter Notebook
@dominiquesydow
published Published over 1 year ago
LDDS: Python package for computing and visualizing Lagrangian Descriptors for Dynamical Systems
Python Jupyter Notebook
@Shibabrat
published Published over 1 year ago
buildH: Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters
Python
@patrickfuchs
published Published about 2 years ago
kallisto: A command-line interface to simplify computational modelling and the generation of atomic features
Python
@f3rmion
published Published over 2 years ago
polypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectories
Python
@symmy596
published Published over 2 years ago
ELECTRIC: Electric fields Leveraged from multipole Expansion Calculations in Tinker Rapid Interface Code
Python C Fortran
@valeriewelborn
published Published over 2 years ago
@salanne
