rdkit / rdkit-origLinks
Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/
☆23Updated 7 years ago
Alternatives and similar repositories for rdkit-orig
Users that are interested in rdkit-orig are comparing it to the libraries listed below
Sorting:
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆50Updated 5 years ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆92Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆71Updated 4 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- ☆76Updated 2 years ago
- Supporting code for the paper «Generative molecular design in low data regimes»☆64Updated 4 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- pythonic interface to virtual screening software☆91Updated 5 months ago
- graph generative model for molecule☆40Updated 6 years ago
- Conformer multi-instance machine Learning☆60Updated 4 months 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
- Thompson Sampling☆79Updated 9 months ago
- A SMILES-based encoder-decoder architecture for molecular scaffold decoration☆83Updated 5 years ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- ☆115Updated 5 years ago
- Novel molecules from a reference shape!☆82Updated 2 years ago
- ☆76Updated 3 years ago
- Synthetic Bayesian Classification☆49Updated 5 years ago
- ☆57Updated last year
- Materials from the 2023 RDKit UGM☆34Updated 2 years ago
- ☆49Updated 5 years ago
- Utilities for working with SMILES based encodings of molecules for deep learning (PyTorch oriented)☆83Updated last year
- Graph-based genetic algorithm☆94Updated 4 years ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆52Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- ☆64Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- Tools to train synthesis prediction models☆29Updated last year