MolecularAI / reaction_utilsLinks
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
☆77Updated this week
Alternatives and similar repositories for reaction_utils
Users that are interested in reaction_utils are comparing it to the libraries listed below
Sorting:
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆68Updated last month
- Library for processing molecules and reactions in python way☆44Updated last month
- SMARTS sanitization☆27Updated last month
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 4 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 8 months ago
- ☆76Updated last year
- ☆52Updated 2 weeks ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 3 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆38Updated last month
- Materials from the 2023 RDKit UGM☆34Updated last year
- Mordred port in cpp☆50Updated 4 months ago
- ☆81Updated 10 months ago
- Converts clipboard content to smiles and much more☆61Updated last year
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆59Updated 6 months ago
- The Chemical Data Processing Toolkit☆96Updated this week
- The official repository of Uni-pKa☆63Updated 3 months ago
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- The graph-convolutional neural network for pka prediction☆79Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆84Updated last week
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆33Updated last week
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆44Updated last month
- A graph-based workflow manager for computational chemistry pipelines☆54Updated 3 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Thompson Sampling☆69Updated 2 months ago
- BitBIRCH clustering algorithm☆89Updated last month
- Visualize atom and non-atom attributions and SMILES strings☆48Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆125Updated last week
- Schema for the Open Reaction Database☆103Updated last week