thatchemistryguy / PyParseLinks
Automated analysis of LCMS data for high throughput chemistry experiments
☆23Updated last month
Alternatives and similar repositories for PyParse
Users that are interested in PyParse are comparing it to the libraries listed below
Sorting:
- Direct-to-SVG small molecule drawer.☆31Updated 11 months ago
- Toolkit for large scale ADMET modelling☆23Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Molecular Library Toolbox☆63Updated 2 weeks ago
- ☆33Updated last year
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆35Updated this week
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Updated 2 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- ☆29Updated 3 weeks ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆103Updated this week
- cime public repository☆32Updated 3 years ago
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 10 months ago
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 9 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Python-based Informatics Kit for Analysing Chemical Units☆74Updated 2 months ago
- Meet FIORA! An in silico fragmentation algorithm designed to predict tandem mass spectra (MS/MS) with high accuracy. Using graph neural n…☆47Updated 3 months ago
- Code for training machine learning model for reaction condition prediction☆47Updated 5 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆24Updated 5 months ago
- Utilities for working with datasets of chemical reactions, reaction templates and template extraction.☆87Updated last month
- Enable cheminformatics and quantum chemistry☆77Updated 2 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 3 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆84Updated 3 months ago
- SMARTS sanitization☆32Updated 8 months ago
- ☆29Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- ☆101Updated 11 months ago
- A fragment-based molecular assembly toolkit☆43Updated 2 months ago
- Library for processing molecules and reactions in python way☆48Updated 3 weeks ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago