tbwxmu / SAMPNLinks
☆47Updated 5 years ago
Alternatives and similar repositories for SAMPN
Users that are interested in SAMPN are comparing it to the libraries listed below
Sorting:
- The graph-convolutional neural network for pka prediction☆80Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆31Updated 5 years ago
- ☆28Updated last year
- ☆75Updated last year
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- MGA☆43Updated 4 years ago
- GNN, GCN, Molecular Solubility, RDKit, Cheminformatics☆43Updated 3 weeks ago
- ☆46Updated 2 years ago
- ☆26Updated last year
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- ☆17Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆44Updated 2 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆28Updated 6 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 4 years ago
- ☆57Updated 2 years ago
- ☆17Updated 3 years ago
- K-means clustering☆22Updated 3 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Thompson Sampling☆69Updated last month
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 2 months ago
- ☆26Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 11 months ago