TieuLongPhan / SynRBL
Rebalancing chemical reaction
☆19Updated 2 months ago
Alternatives and similar repositories for SynRBL:
Users that are interested in SynRBL are comparing it to the libraries listed below
- Converts clipboard content to smiles and much more☆57Updated 7 months ago
- ☆42Updated last month
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆23Updated 10 months ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆73Updated 5 months ago
- Library for processing molecules and reactions in python way☆41Updated this week
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆79Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆38Updated 3 months ago
- ☆75Updated 11 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆64Updated last year
- BitBIRCH clustering algorithm☆39Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆58Updated last month
- Python-based GUI to collect Feedback of Chemist in Molecules☆47Updated 3 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆68Updated last month
- Tools to train synthesis prediction models☆22Updated 7 months ago
- Thompson Sampling☆55Updated 3 weeks ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆46Updated 2 months ago
- Chiral Version of the MinHashed Atom-Pair Fingerprint☆20Updated last month
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆44Updated 3 weeks ago
- Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)☆74Updated 6 months ago
- ☆56Updated last year
- Simple, lightweight package for genetic algorithms on molecules☆50Updated 2 months ago
- ☆73Updated last year
- ☆70Updated 4 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated last month
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆57Updated last month
- Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions☆20Updated 6 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆17Updated 2 years ago
- ☆56Updated last year
- SMARTS sanitization☆23Updated 4 months ago