Mariewelt / OpenChem
OpenChem: Deep Learning toolkit for Computational Chemistry and Drug Design Research
☆707Updated last year
Alternatives and similar repositories for OpenChem
Users that are interested in OpenChem are comparing it to the libraries listed below
Sorting:
- Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models☆884Updated 10 months ago
- Open Drug Discovery Toolkit☆438Updated 2 years ago
- Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry☆665Updated 2 years ago
- Robust representation of semantically constrained graphs, in particular for molecules in chemistry☆740Updated 3 months ago
- ☆372Updated 3 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆359Updated 3 years ago
- Molecular Processing Made Easy.☆492Updated 11 months ago
- Accurate Neural Network Potential on PyTorch☆494Updated 6 months ago
- TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data☆857Updated last month
- Benchmarks for generative chemistry☆447Updated last year
- A tool for retrosynthetic planning☆658Updated last month
- a molecular descriptor calculator☆401Updated last year
- Tensorflow + Molecules = TensorMol☆273Updated 4 years ago
- A deep learning framework for molecular docking☆714Updated 2 weeks ago
- ☆351Updated last year
- Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow☆516Updated 2 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆626Updated 3 months ago
- HTMD: Programming Environment for Molecular Discovery☆267Updated last month
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆477Updated last month
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆322Updated 3 years ago
- Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals☆529Updated 2 years ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆842Updated this week
- Tutorials to learn how to work with the RDKit☆285Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆307Updated 2 months ago
- Graph neural networks for molecular design.☆370Updated 2 years ago
- bert-loves-chemistry: a repository of HuggingFace models applied on chemical SMILES data for drug design, chemical modelling, etc.☆446Updated 6 months ago
- An open library for the analysis of molecular dynamics trajectories☆635Updated last week
- Interaction Fingerprints for protein-ligand complexes and more☆410Updated this week
- A curated list of Cheminformatics libraries and software.☆749Updated last year
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆497Updated 7 years ago