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MedChem
Public package repository for the Datagrok.ai platform
Modern and fast molecular analysis and modeling library for C++ and Python
An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular design
A Python package for processing molecules with RDKit in scikit-learn
Foster the development of impactful AI models in drug discovery.
TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
Protein Ligand INteraction Dataset and Evaluation Resource
PINDER: The Protein INteraction Dataset and Evaluation Resource
Language models for drug discovery using torchrl
Combinatorial antibiotic generation
A collection of QM data for training potential functions
An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
De Novo Drug Design with RNNs and Transformers
Official Python client for accessing ChEMBL API
Official code repository of < CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph >
This repository is the official code source of PPFlow: Target-Aware Peptide Design with Torsional Flow Matching (ICML2024)
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Fast and scalable uncertainty quantification for neural molecular property prediction, accelerated optimization, and guided virtual screening.
Toward High-Accuracy Open-Source Biomolecular Structure Prediction.
AlphaFold 3 inference pipeline.
Algorithms to analyze and predict molecular structures