cgohlke / molmassLinks
Molecular mass calculations.
☆63Updated 2 months ago
Alternatives and similar repositories for molmass
Users that are interested in molmass are comparing it to the libraries listed below
Sorting:
- A series of python scripts which aid in the processing and interpretation of mass spectrometric data (formerly Mass-Spec-Python-Tools)☆37Updated 5 years ago
- Routines for rotational spectroscopy analysis written in Python 3☆31Updated 10 months ago
- Python Toolkit for Mass Spectrometry☆35Updated 2 weeks ago
- Create macromolecular images☆32Updated 2 months ago
- Quantitative NMR analysis through least-squares fit of spectroscopy data☆11Updated 5 years ago
- Python API for NIST Chemistry WebBook☆39Updated last month
- Quantum mechanic mass spectrometry calculation program☆46Updated 7 months ago
- SPIKE a collaborative development for a FT-spectroscopy processing program.☆18Updated 9 months ago
- Insert SVG images into matplotlib elements. Can be used to also compose matplotlib plots by nesting them.☆83Updated last year
- BioEn - Bayesian Inference Of ENsembles☆19Updated last year
- ☆23Updated 3 months ago
- PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.☆20Updated last month
- A series of jupyter notebooks to help chemistry students learn python for analytical chemistry☆48Updated 3 years ago
- CoreMS is a comprehensive mass spectrometry software framework☆59Updated 2 weeks ago
- ☆28Updated last year
- Systematic pH calculation package for Python☆37Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆79Updated 9 months ago
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆31Updated 3 weeks ago
- A Python utility for the processing and quantification of chromatography data☆48Updated 8 months ago
- 📖 mmCIF support for hybrid/integrative models☆22Updated 3 weeks ago
- This repository includes pKa data digitized and curated from reference books published by IUPAC.☆58Updated last month
- A Python wrapper for the Chemistry Development Kit (CDK)☆33Updated 6 years ago
- Flexible storage of chemical topology for molecular simulation☆62Updated this week
- A project (and object) for storing, manipulating, and converting molecular mechanics data.☆76Updated last week
- ☆32Updated 6 months ago
- The IUPAC WorldFAIR Cookbook for FAIR chemical data☆25Updated last month
- Software for the prediction of FRET data from conformational ensembles.☆23Updated 6 months ago
- Code and resources for the EPSRC BioSimSpace project.☆79Updated 7 months ago
- A primer on statistical mechanics for biochemists☆46Updated 2 years ago
- python simulation interface for molecular modeling☆92Updated 3 years ago