Saoge123 / ccgnetLinks
☆43Updated last year
Alternatives and similar repositories for ccgnet
Users that are interested in ccgnet are comparing it to the libraries listed below
Sorting:
- An atom-bond transformer-based message passing neural network for molecular property prediction.☆37Updated 2 years ago
- Predicting Organic Reactivity with LocalTransform☆47Updated 4 months ago
- MCMG_V1☆75Updated 2 years ago
- ☆49Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- cG-SchNet - a conditional generative neural network for 3d molecular structures☆61Updated 2 years ago
- ☆58Updated 2 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆44Updated 2 months ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- The official repository of Uni-pKa☆65Updated 4 months ago
- Retrosynthesis prediction for organic molecules with LocalRetro☆98Updated last year
- Transformer-based model for chemical reactions☆81Updated 3 months ago
- RXN fork of OpenNMT-py - Open Source Neural Machine Translation in PyTorch☆26Updated last year
- Machine learning predictions of bond dissociation energy☆63Updated 10 months ago
- Deep learning for molecules quantum chemistry properties prediction☆41Updated 4 years ago
- ☆59Updated last year
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆66Updated 2 years ago
- All the handy little scripts for cheminformatics related projects☆34Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- Example scripts using the CSD Python API☆75Updated 3 weeks ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆63Updated 2 years ago
- ☆28Updated last year
- ☆34Updated 4 months ago
- Public Implementation of ChIRo from "Learning 3D Representations of Molecular Chirality with Invariance to Bond Rotations"☆54Updated 3 years ago
- ☆70Updated last year
- A novel hybrid method for generating molecules with desired property scores.☆42Updated 3 years ago
- Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/☆23Updated 7 years ago
- ☆104Updated 4 years ago
- AI for discovering 100% valid drug like molecules, a combination of VAE-JTNN and bayesian optimization, an optimized Python 3 Version of …☆51Updated 5 years ago