cgohlke / molmass
Molecular mass calculations.
☆60Updated 4 months ago
Alternatives and similar repositories for molmass:
Users that are interested in molmass are comparing it to the libraries listed below
- Routines for rotational spectroscopy analysis written in Python 3☆31Updated 7 months ago
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆11Updated 5 years ago
- python program for analyzing isothermal titration calorimetry data☆28Updated 5 years ago
- Python API for NIST Chemistry WebBook☆36Updated 5 months ago
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆47Updated 3 years ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆29Updated 3 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆78Updated 6 months ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- Create macromolecular images☆30Updated 3 weeks ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆25Updated 2 months ago
- An open-source, online textbook introducing Python programming to chemistry students☆24Updated 4 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- mmCIF Core Access Library☆42Updated 2 weeks ago
- IUPAC SMILES+ Specification☆38Updated last year
- 📖 mmCIF support for hybrid/integrative models☆22Updated 3 months ago
- A series of python scripts which aid in the processing and interpretation of mass spectrometric data (formerly Mass-Spec-Python-Tools)☆35Updated 4 years ago
- ☆26Updated last year
- Python script to lookup pKa values☆26Updated 5 months ago
- 🥳emojis in chemistry⚗️🥳☆25Updated 2 years ago
- Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.☆80Updated last year
- Better Data Splits for Machine Learning☆77Updated last month
- BioEn - Bayesian Inference Of ENsembles☆18Updated last year
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆46Updated this week
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated last year
- Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…☆43Updated 2 years ago
- Materials for the oxford computational biochemistry course including python☆44Updated 2 years ago
- ☆63Updated 9 months ago
- Systematic pH calculation package for Python☆35Updated last year
- SPIKE a collaborative development for a FT-spectroscopy processing program.☆17Updated 6 months ago
- ☆12Updated 7 years ago