MolecularAI / reaction_utilsLinks
Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
☆72Updated 2 weeks ago
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.☆67Updated this week
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆43Updated this week
- ☆73Updated last year
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 2 months ago
- ☆80Updated 9 months ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- Converts clipboard content to smiles and much more☆61Updated 11 months ago
- BitBIRCH clustering algorithm☆76Updated last week
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆69Updated 2 months ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆56Updated 5 months ago
- ☆51Updated last month
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆60Updated last year
- Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning☆84Updated 3 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆30Updated this week
- Python-based GUI to collect Feedback of Chemist in Molecules☆51Updated 7 months ago
- Thompson Sampling☆67Updated 3 weeks ago
- Library for processing molecules and reactions in python way☆44Updated last month
- An open library to work with pharmacophores.☆45Updated last year
- Mordred port in cpp☆49Updated 3 months ago
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆36Updated last month
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆77Updated last year
- Tools to train synthesis prediction models☆25Updated last year
- ☆56Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆16Updated last year
- The graph-convolutional neural network for pka prediction☆80Updated last year
- SMARTS sanitization☆25Updated this week
- Code for training machine learning model for reaction condition prediction☆42Updated 5 years ago
- rdkit scripts making life easier☆69Updated last month
- The Chemical Data Processing Toolkit☆90Updated this week