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interacdome

Compute Site-Based Ligand-Binding Frequencies across the InteracDome

intermediatecprogramming

jupyter_dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

lib_prep

Python package to analyse and prepare libraries of chemical compounds for molecular simulations.

ligpargen-standalone

ligpargen_2.3

LigParGen python package version 2.3 (beta)

ligpargen_pypi

https://pypi.org/project/LigParGen/#files

lomap

Alchemical mutation scoring map

luna

machine-learning-for-proteins

Listing of papers about machine learning for proteins.

machine-learning-tutorials

machine learning and deep learning tutorials, articles and other resources

mandos

Fetch pharmacological knowledge on chemical compounds and squeeze it into semantic triples. For analysis of chemical screens and training and evaluation of algorithms.

maygen

MAYGEN is an open source chemical structure generator based on the orderly graph generation method.

metascreener

Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.

methodsenz

milvus

An open-source vector database for embedding similarity search and AI applications.

molaristools

Python libraries and scripts to facilitate working with Molaris-XG

molecad

API for retrieving data from Pubchem databases and performing substructure search through local database.

molminer

Python library and command-line tool for extracting compounds from scientific literature. Written in Python.

mols2grid

Interactive chemical viewer for 2D structures of small molecules

msmbuilder

:building_construction: Statistical models for biomolecular dynamics :building_construction:

multiplecomparisons

neuralforcefield

Neural Network Force Field based on PyTorch

nosql-biosets

index and query scripts for free reference bioinformatics datasets

numerical-python-book-code

ocsr_review

This repository contains the information related to the benchmark study on openly available OCSR tools

oddt

Open Drug Discovery Toolkit

open_docking_lab_handbook

A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.

openbpmd

openchem

OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research