michaelmarty / AnalChemLinks
Python notebooks for teaching analytical chemistry
☆14Updated 4 years ago
Alternatives and similar repositories for AnalChem
Users that are interested in AnalChem are comparing it to the libraries listed below
Sorting:
- Chemometric analysis methods implemented in python☆13Updated 4 months ago
- A Python wrapper for the Chemistry Development Kit (CDK)☆38Updated 3 months ago
- This repository is the used for teaching the Physical Chemistry Practicum about Molecular Dynamics (MD) simulations for pharmacy and biol…☆12Updated 7 months ago
- molecule design for fluorescence☆12Updated 4 years ago
- A series of python scripts which aid in the processing and interpretation of mass spectrometric data (formerly Mass-Spec-Python-Tools)☆38Updated 5 years ago
- This is a short tutorial showing how to use both VMD and MDAnalysis to analyse a molecular dynamics simulation of a membrane protein.☆28Updated 5 years ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆22Updated 2 months ago
- Predicting molecular fingerprint from electron−ionization mass spectrum with deep neural networks☆36Updated last year
- ☆11Updated 5 years ago
- Automated analysis of LCMS data for high throughput chemistry experiments☆22Updated 3 weeks ago
- ☆12Updated 3 years ago
- ☆23Updated 8 months ago
- ☆33Updated 11 months ago
- Jupyter Notebooks and supporting files for incorporating Python programming into a lower division analytical chemistry course☆11Updated 3 years ago
- ☆15Updated 4 years ago
- Mass Spectrometry Tool☆25Updated last year
- Quantum mechanic mass spectrometry calculation program☆47Updated 4 months ago
- ☆32Updated 6 months ago
- ☆29Updated last year
- Statistical Mechanics for Chemistry and Biology☆12Updated 7 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆21Updated 3 years ago
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Updated 10 years ago
- ☆11Updated 3 years ago
- Toolkit for large scale ADMET modelling☆21Updated 2 weeks ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated this week
- In silico chemical library engine for high-accuracy chemical property prediction☆62Updated 7 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- FingerPrint Kit - Python-based cheminformatics package for fingerprint-related tasks☆12Updated 6 months ago
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆49Updated 3 years ago
- Jupyter Notebooks for Molecular Dynamics☆42Updated 4 months ago