AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

User friendly and accurate binder design pipeline

Fork of Q. A program for understanding biomolecular properties with molecular dynamics under the hood.

Making Protein folding accessible to all via Google Colab!

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Graphics Processing Units Molecular Dynamics

Auxiliary tools for automated atomistic and coarse-grained molecular dynamics simulations using gromacs

Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.

Spell checker for molecular graphs

Library for graph-based perturbation of RDKit molecules

A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database

This is a step-by-step guide on installing RoseTTAFold on an HPC without having Sudo Permissions and without having to use Docker. Requirements: Cuda 11.8, miniconda3, pip or conda

Seamless operability between C++11 and Python

TPepPro: a deep learning model for predicting peptide-protein interactions

Simple protein-ligand complex simulation with OpenMM

Molecular Modelling and Simulation Course

Data files for the molecular modelling course

Advanced tutorial for the GROMOS software for biomolecular simulation

Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Salentin et al. (2015), https://www.doi.org/10.1093/nar/gkv315

Tensorflow implementation of PaccMann (drug sensitivity prediction)

Deep Learning package for Python

Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

Message Passing Neural Networks for Molecule Property Prediction

Deep-learning models for Drug Discovery and Quantum Chemistry

Wrapper to chat with a local llm, sending custom content: Webpages, PDFs, Youtube video transcripts.

chembldb for python