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acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

adaptive-sampling-pmhc

alphafold

Open source code for AlphaFold.

autodock-vina

fork of autodock vina, from http://vina.scripps.edu/

bat.py

The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems.

bedam_workflow

A python workflow to set up BEDAM binding free energy calculations

biln-converter

Script to manipulate BILN format and convert it to HELM (and viceversa)

biojava

BioJava is an open-source project dedicated to providing a Java framework for processing biological data.

bioperl-live

Core BioPerl 1.x code

brain

Library for biomedical knowledge manipulation

chatgpt-wrapper

API for interacting with ChatGPT using Python and from Shell.

cppcoreguidelines

The C++ Core Guidelines are a set of tried-and-true guidelines, rules, and best practices about coding in C++

cyclops

data-biomolecules-kinases

Additional supplementary information

deepdock

Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Conformations of Bioactive Molecules

dejavu

Audio fingerprinting and recognition in Python

diffdock

Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

dockecr

dockECR: open consensus docking and ranking protocol for virtual screening of small molecules

ftc

Functional Therapeutic Chemical Classification System

g_mmpbsa

MM-PBSA method for GROMACS. For full description, please visit homepage:

helmeditor

Repository for HELM Editor project

helmnotationtoolkit

Repository for HELM Notation Toolkit project

hotcrp

HotCRP conference review software

jaqpotquattro

ksrepo

A generalized implementation of Kolmogorov-Smirnov enrichment testing for computational drug repositioning.

macformer

masif

MaSIF- Molecular surface interaction fingerprints. Geometric deep learning to decipher patterns in molecular surfaces.

mhc_class_ii_matrices

Package to predict core region of peptides bound to MHC class II structure, model new peptides and run simulations

mmcolombia.github.io

Webpage Modelamiento Molecular Colombia

modelling-protease-substrates

Package to model peptide substrates bound to annotated protease structures and run promiscuity analysis