TieuLongPhan / SynRBLLinks
Rebalancing chemical reaction
☆23Updated last month
Alternatives and similar repositories for SynRBL
Users that are interested in SynRBL are comparing it to the libraries listed below
Sorting:
- Converts clipboard content to smiles and much more☆62Updated last year
- BitBIRCH clustering algorithm☆90Updated 3 weeks ago
- ☆55Updated 2 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆42Updated last month
- ☆91Updated last year
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆41Updated 3 weeks ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆81Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆62Updated 8 months ago
- Implementations of different GNNs from scratch for chemists☆145Updated this week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 5 months ago
- Library for processing molecules and reactions in python way☆44Updated this week
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- Refined and extended version of ChemTS☆110Updated 2 weeks ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆128Updated this week
- Auto3D generates low-energy conformers from SMILES/SDF☆179Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆69Updated 3 months ago
- ☆147Updated 11 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- ☆54Updated 5 months ago
- The official repository of Uni-pKa☆68Updated 5 months ago
- ☆21Updated 2 years ago
- The Chemical Data Processing Toolkit☆98Updated this week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆72Updated 5 months ago
- A Benchmarking Platform for Realistic And Practical Inverse Molecular Design☆77Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆87Updated 4 years ago
- Mordred port in cpp☆50Updated 6 months ago
- Thompson Sampling☆73Updated 3 months ago
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Δ-QML for medicinal chemistry☆103Updated 3 months ago
- 📐 Symmetry-corrected RMSD in Python☆101Updated 2 weeks ago