tsudalab / rxngeneratorLinks
A generative model for molecular generation via multi-step chemical reactions
☆14Updated last year
Alternatives and similar repositories for rxngenerator
Users that are interested in rxngenerator are comparing it to the libraries listed below
Sorting:
- ☆13Updated 6 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- ☆12Updated 6 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- ☆23Updated 4 months ago
- ☆13Updated 4 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆11Updated 4 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated 2 years ago
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- SMARTS: 'regular expressions' for chemical structures☆21Updated 7 years ago
- Modeling Tanimoto distributions for RDKit☆17Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated 2 years ago
- ☆13Updated 2 years ago
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆11Updated 4 years ago
- ☆20Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆22Updated last year
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Hierarchical template correction for chemical reactions☆16Updated last year
- pains filter using rdktit☆11Updated 10 years ago
- ☆14Updated 2 years ago
- ☆17Updated 4 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- Another Molecular String Representation☆10Updated last week
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆16Updated 3 years ago
- ☆16Updated last year
- ☆12Updated 3 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago