chython / chython
Library for processing molecules and reactions in python way
☆43Updated last month
Alternatives and similar repositories for chython:
Users that are interested in chython are comparing it to the libraries listed below
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆71Updated 3 months ago
- An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.☆65Updated last month
- Analyzing chemical databases and predicting reaction conditions with cheminformatics☆34Updated 3 weeks ago
- ☆73Updated last year
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆51Updated last month
- SMARTS sanitization☆25Updated last month
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆66Updated 3 weeks ago
- BitBIRCH clustering algorithm☆64Updated 2 weeks ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆49Updated 6 months ago
- ☆49Updated last month
- Converts clipboard content to smiles and much more☆60Updated 10 months ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 6 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆41Updated last week
- CGRs, molecules and reactions manipulation☆46Updated 2 years ago
- ☆46Updated last month
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆48Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated 11 months ago
- The graph-convolutional neural network for pka prediction☆76Updated last year
- Materials from the 2023 RDKit UGM☆34Updated last year
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆25Updated 4 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆29Updated last year
- Thompson Sampling☆66Updated 3 months ago
- ☆56Updated 2 years ago
- ☆76Updated 7 months ago
- An open library to work with pharmacophores.☆45Updated last year
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆24Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated 11 months ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature☆50Updated 3 months ago
- Open-source tool for synthons-based library design.☆76Updated 3 months ago