thatchemistryguy / PyParseLinks
Automated analysis of LCMS data for high throughput chemistry experiments
☆22Updated 3 weeks ago
Alternatives and similar repositories for PyParse
Users that are interested in PyParse are comparing it to the libraries listed below
Sorting:
- ☆28Updated last year
- ☆37Updated 2 years ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 11 months ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆62Updated last year
- Molecular Library Toolbox☆59Updated 3 weeks ago
- cime public repository☆32Updated 2 years ago
- Chemistry-related Python utilities used in the RXN universe☆25Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆36Updated last year
- Direct-to-SVG small molecule drawer.☆27Updated 7 months ago
- ☆31Updated last year
- A Python toolbox to work with molecular similarity☆42Updated last week
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- ☆35Updated last year
- rdKit basics (provided jupyter notebooks are custom curated and will help the users to start working on rdKit)☆33Updated 2 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last month
- Fast Molecular Property Prediction with mordredcommunity☆50Updated last week
- ☆28Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆26Updated 4 years ago
- Computer-aided synthesis planning☆34Updated this week
- A fragment-based molecular assembly toolkit☆38Updated last month
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated this week
- Fully automated docking pipeline (can be run in distributed environments)☆48Updated this week
- Automagically resolve the best structure for molecules across several databases from identifiers☆27Updated last month
- The code corresponding to Transfer Learning for a Foundational Chemistry Model☆12Updated last year
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆15Updated last year
- Going through a setting up a basic cheminformatics pipeline for the target EGFR☆19Updated 5 months ago
- ☆25Updated 3 years ago
- This set of essential and valuable microservices is designed to be accessed via API calls to support cheminformatics.☆51Updated this week
- Cloud-based Drug Binding Structure Prediction☆38Updated 6 months ago