spike-project / spikeLinks
SPIKE a collaborative development for a FT-spectroscopy processing program.
☆20Updated last week
Alternatives and similar repositories for spike
Users that are interested in spike are comparing it to the libraries listed below
Sorting:
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆37Updated 2 months ago
- A module for working with NMR data in Python☆236Updated last week
- Universal Deconvolution of Mass and Ion Mobility Spectra☆78Updated last month
- A Python implementation of Baffling Recursive Algorithm for Isotopic distributioN calculations☆22Updated 4 months ago
- Python interface of cpptraj☆182Updated 8 months ago
- 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
- Mass Spectrometry for Small Molecules using Deep Learning☆131Updated 4 years ago
- Educational materials for, and related to, UC Irvine's Drug Discovery Computing Techniques course (PharmSci 175/275), currently taught by…☆158Updated 6 months ago
- ☆127Updated 9 years ago
- pymzML - an interface between Python and mzML Mass spectrometry Files☆176Updated 3 weeks ago
- Python library for processing (tandem) mass spectrometry data and for computing spectral similarities.☆232Updated last week
- Plotting mass spectra with Matplotlib☆35Updated 8 years ago
- macromolecular crystallography library and utilities☆285Updated this week
- C-library for calculating Solvent Accessible Surface Areas☆157Updated 2 months ago
- Pyteomics is a collection of lightweight and handy tools for Python that help to handle various sorts of proteomics data. Pyteomics provi…☆139Updated 2 months ago
- A lightweight python-only library for reading and writing SMILES strings☆157Updated 3 weeks ago
- ☆119Updated 2 years ago
- LiveCoMS GROMACS Tutorials Paper☆126Updated 6 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆317Updated last year
- Python package for modelling enzyme reactions using Monte carlo sampling from parameter distributions☆31Updated 2 months ago
- Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…☆108Updated 2 months ago
- A Python module for processing NMR spectra.☆29Updated this week
- Biomolecular Illustration Tool☆119Updated last year
- The repository pymolschortucts contains the a collection of shortcuts that are loaded on startup of PyMOL. These shortcuts enable websear…☆81Updated last week
- Software for biomolecular electrostatics and solvation calculations☆107Updated last year
- The MinHashed Atom Pair fingerprint of radius 2☆117Updated 2 years ago
- A set of tools for manipulating and doing calculations on wwPDB macromolecule structure files☆178Updated 5 years ago
- A Python library for structural cheminformatics☆102Updated 4 months ago
- Python wrapper for the PubChem PUG REST API.☆460Updated 2 weeks ago
- add-on to plotly which show molecule images on mouseover!☆256Updated last year