Beast code in Giters

Amy He's starred repositories

vina-feedstock

A conda-smithy repository for vina.

Language:ShellBSD-3-Clause400

isolde

Interactive molecular dynamics based model building into low-resolution crystallographic and cryo-EM maps

Language:PythonNOASSERTION3400

monomers

dictionary of monomers and links

LGPL-3.01400

labodock

LABODOCK: A Colab-Based Molecular Docking Tools

Language:Jupyter NotebookMIT3700

pdbtbx

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

Language:RustMIT5100

ibm3202

Google Colab Tutorials for IBM3202

Language:Jupyter NotebookMIT24000

geostd

Language:CNOASSERTION200

Vina-GPU-2.1

Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening

Language:C++Apache-2.05700

graphein

Protein Graph Library

Language:Jupyter NotebookMIT102200

GBION_tutorial

Tutorial for ISEXI model

Language:Python200

jax-md

Differentiable, Hardware Accelerated, Molecular Dynamics

Language:Jupyter NotebookApache-2.0116900

qca-dataset-submission

Data generation and submission scripts for the QCArchive ecosystem.

Language:Jupyter NotebookNOASSERTION3100

spice-dataset

A collection of QM data for training potential functions

Language:PythonMIT15100

espsim

Scoring of shape and ESP similarity with RDKit

Language:Jupyter NotebookMIT20600

Fragmenstein

Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse

Language:PythonMIT17600

solubility

An implementation of Delaney's ESOL method using the RDKit

Language:PythonMIT5400

Dissociation-Constants

This repository includes pKa data digitized and curated from reference books published by IUPAC.

Language:Jupyter Notebook3100

git-it-write

A WordPress plugin to publish markdown files present in a Github repository as posts to WordPress automatically.

Language:PHPGPL-3.04700

Ringtail

Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina

Language:PythonLGPL-2.13600

oddt

Open Drug Discovery Toolkit

Language:PythonBSD-3-Clause41300

PypKa

A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism

Language:PythonLGPL-3.05400

cctbx_project

Computational Crystallography Toolbox

Language:PythonNOASSERTION22000

pyBoxshade

Desktop application for colouring/shading sequence alignments

Language:PythonGPL-3.02300

disopred

Protein structural disorder prediction

Language:C++NOASSERTION1600

discourse

A platform for community discussion. Free, open, simple.

Language:RubyGPL-2.04204000

mordred

a molecular descriptor calculator

Language:PythonBSD-3-Clause35900

openmmforcefields

CHARMM and AMBER forcefields for OpenMM (with small molecule support)

Language:PythonNOASSERTION25200

openmm

OpenMM is a toolkit for molecular simulation using high performance GPU code.

Language:C++148300

coot

Software for macromolecular model-building

Language:C++GPL-3.012100

jekyll-jupyter-notebook

Jekyll Jupyter Notebook plugin

Language:RubyNOASSERTION16300