kaiwang0112006 / clusfpsLinks
A Molecular cluster tools built on RDKit
☆11Updated 8 years ago
Alternatives and similar repositories for clusfps
Users that are interested in clusfps are comparing it to the libraries listed below
Sorting:
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Recurrent Neural Network using randomized SMILES strings to generate molecules☆93Updated 5 years ago
- ☆49Updated 8 years ago
- Mol-CycleGAN - a generative model for molecular optimization☆78Updated 6 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆133Updated 3 years ago
- ☆66Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆111Updated 7 months ago
- graph generative model for molecule☆40Updated 5 years ago
- Graph-based genetic algorithm☆93Updated 4 years ago
- ☆113Updated 7 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆91Updated last year
- Three-dimensional force fields fingerprints☆28Updated 3 years ago
- ☆77Updated 2 years ago
- pre-training BERT with molecular data☆50Updated 4 years ago
- An integrated negative design python library for desirable HTS/VS database design☆46Updated 2 years ago
- Novel molecules from a reference shape!☆83Updated last year
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆29Updated 6 years ago
- ☆67Updated 5 years ago
- ☆56Updated last year
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆107Updated 3 years ago
- ☆19Updated 2 years ago
- Implementation of the method proposed in the paper "Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space" by Rob…☆81Updated 4 years ago
- Retrosynthesis reaction prediction using Transformer sequence to sequence models and SMILES based data augmentation☆64Updated 6 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/☆23Updated 7 years ago
- Implementation of Lilly Medchem Rules - J Med Chem 2012☆95Updated last month
- Python for chemoinformatics☆52Updated 6 years ago