tsudalab / rxngenerator
A generative model for molecular generation via multi-step chemical reactions
☆12Updated 9 months ago
Alternatives and similar repositories for rxngenerator:
Users that are interested in rxngenerator are comparing it to the libraries listed below
- ☆12Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 3 years ago
- ☆12Updated 5 years ago
- ☆13Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- AutoCorrelation of Pharmacophore Features☆15Updated 2 years ago
- ☆23Updated 3 months ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- ☆12Updated 3 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆9Updated 3 years ago
- ☆14Updated 3 years ago
- Supporting Information of Publications☆14Updated 6 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆13Updated 3 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- pains filter using rdktit☆11Updated 10 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- ChemoPy: freely available python package for computational biology and chemoinformatics.☆11Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆11Updated last year
- ☆14Updated 2 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆13Updated 2 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- ☆11Updated last year
- ☆12Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 3 weeks ago