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biobb_wf_protein-complex_md_setup

This tutorial aims to illustrate the process of setting up a simulation system containing a protein in complex with a ligand, step by step, using the BioExcel Building Blocks library (biobb).

biobb_wf_virtual-screening

This tutorials aim to illustrate the process of protein-ligand docking, step by step, using the BioExcel Building Blocks library (biobb).

biosimspace

An interoperable Python framework for biomolecular simulation.

blog

cheminformatics tutorials

boost-for-android

Android port of Boost C++ Libraries

candrive

Tools for hacking your car

chatgpt

🔮 ChatGPT Desktop Application (Mac, Windows and Linux)

checkensemble

This software allows users to perform statistical test to determine if a given molecular simulation is consistent with the thermodynamic ensemble it is performed in.

chembl_structure_pipeline

ChEMBL database structure pipelines

chemlg

ChemLG is a smart and massive parallel molecular library generator for chemical and materials sciences.

clever

A framework for 3D molecular fields calculations

clustering

Robust and stable clustering of molecular dynamics simulation trajectories.

concensuspharmacophore

Consensus pharmacophore for Drug Design

contact-mode-score

contactplot

dr_sasa plot script

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

coordgenlibs

Schrodinger-developed 2D Coordinate Generation

copernicus

Copernicus

cppmol

A macromolecule visualization tool written in C++ and OpenGL

cpptraj

Biomolecular simulation trajectory/data analysis.

d2l-en

Interactive deep learning book with multi-framework code, math, and discussions. Adopted at 400 universities from 60 countries including Stanford, MIT, Harvard, and Cambridge.

datawarrior

Interactive data analysis and visualisation with chemical intelligence

deep_scaffold

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

delinker

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

diffsbdd

A Euclidean diffusion model for structure-based drug design.

dimpyplot_chordplot

A Python frontend to the LigPlot+ program, allowing batch processing of Protein Data Bank (PDB) files through the DIMPLOT algorithm.

dmol-book

Deep learning for molecules and materials book

dockey

an integrated tool for molecular docking and virtual screening