Mariewelt / OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
☆699Updated last year
Alternatives and similar repositories for OpenChem:
Users that are interested in OpenChem are comparing it to the libraries listed below
- Open Drug Discovery Toolkit☆432Updated 2 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆659Updated last year
- Molecular Processing Made Easy.☆484Updated 9 months ago
- Accurate Neural Network Potential on PyTorch☆487Updated 4 months ago
- A deep learning framework for molecular docking☆682Updated 3 weeks ago
- Benchmarks for generative chemistry☆439Updated last year
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆874Updated 8 months ago
- Deep Reinforcement Learning for de-novo Drug Design☆353Updated 3 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆724Updated 2 months ago
- a molecular descriptor calculator☆389Updated last year
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆604Updated 2 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆837Updated this week
- Tutorials to learn how to work with the RDKit☆282Updated 2 years ago
- ☆350Updated last year
- A tool for retrosynthetic planning☆639Updated 2 months ago
- ☆366Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆445Updated 2 weeks ago
- A curated list of Cheminformatics libraries and software.☆737Updated last year
- Tensorflow + Molecules = TensorMol☆273Updated 4 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆612Updated 8 months ago
- Official Python client for accessing ChEMBL API☆392Updated 2 months ago
- Protein Graph Library☆1,079Updated 3 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆396Updated 2 weeks ago
- A Highly Opinionated List of Open Source Cheminformatics Resources☆189Updated 4 years ago
- Python package for graph neural networks in chemistry and biology☆749Updated last year
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆303Updated 2 weeks ago
- Message Passing Neural Networks for Molecule Property Prediction☆1,918Updated 2 weeks ago
- Explainer for black box models that predict molecule properties☆324Updated last week
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆255Updated 4 months ago
- HTMD: Programming Environment for Molecular Discovery☆265Updated 2 months ago