jaechanglim / molecule-generatorLinks
Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
☆29Updated 6 years ago
Alternatives and similar repositories for molecule-generator
Users that are interested in molecule-generator are comparing it to the libraries listed below
Sorting:
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- ☆58Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆53Updated 5 years ago
- ☆42Updated 3 years ago
- ☆25Updated 5 years ago
- ☆17Updated 2 years ago
- ☆55Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 4 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Open-source tool for synthons-based library design.☆82Updated 8 months ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Conformer Multi-Instance Machine Learning☆59Updated last week
- ☆19Updated 3 years ago
- ☆47Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- ☆25Updated 3 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- ☆45Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆88Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆90Updated 4 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- ☆27Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- ☆76Updated 2 years ago
- ☆21Updated 2 years ago
- Official Github for "Molecular generative model via retrosynthetically prepared chemical building block assembly" (Advanced Science)☆33Updated 6 months ago