Armin Ariamajd's repositories
.github
Laminas Organization Templates
biopandas
Working with molecular structures in pandas DataFrames
biopython
Official git repository for Biopython (originally converted from CVS)
biotite
A comprehensive library for computational molecular biology
caviar
// PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition
cookiecutter-python-project-repo
Cookiecutter template for Python project repositories
GridDataFormats
GridDataFormats is a pure Python library to handle data on a regular grid using commonly used file formats in molecular simulations.
hydride
Adding hydrogens to molecular models
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
mdtraj
An open library for the analysis of molecular dynamics trajectories
mrcfile
A Python implementation of the MRC2014 file format
ngl
WebGL protein viewer
nglview
Jupyter widget to interactively view molecular structures and trajectories
openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
opencadd
A Python library for structural cheminformatics
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
pdb-tools_haddocking
A dependency-free cross-platform swiss army knife for PDB files.
pdbfixer
PDBFixer fixes problems in PDB files
pipreqs
pipreqs - Generate pip requirements.txt file based on imports of any project. Looking for maintainers to move this project forward.
pmapper
3D pharmacophore signatures and fingerprints
pydata-sphinx-theme
A clean, three-column Sphinx theme with Bootstrap for the PyData community
pyrod
PyRod - Tracing water molecules in molecular dynamics simulations
pytraj
Python interface of cpptraj
rdkit
The official sources for the RDKit library
rmsd
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
scipy
SciPy library main repository
sphinx-last-updated-by-git
:watch: Get the "last updated" time for each Sphinx page from Git
teachopencadd
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data