Alternatives and similar repositories for MOCCA

Users that are interested in MOCCA are comparing it to the libraries listed below

• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆19Updated last week
• pnnl / darkchem
  ☆32Updated 5 months ago
• moltools / CineMol
  Direct-to-SVG small molecule drawer.
  ☆26Updated 3 months ago
• samgoldman97 / mist
  Encoding MS/MS spectra using formula transformers for inferring molecular properties
  ☆59Updated last year
• HaasCP / mocca
  Deprecated open-source Python project to analyze HPLC–DAD raw data.
  ☆42Updated 9 months ago
• AlBi-HHU / myopic-mces
  ☆16Updated last month
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆60Updated last month
• bioexcel / biobb
  Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…
  ☆58Updated 2 months ago
• XiminHu / mass-suite
  ☆25Updated last year
• JamesJeffryes / pyclassyfire
  A python client for the ClassyFire API
  ☆16Updated 5 years ago
• duerrsimon / substrate-scope-plot
  ☆55Updated 2 weeks ago
• kmansouri / QSAR-ready
  Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!
  ☆21Updated 8 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆70Updated this week
• cremerlab / hplc-py
  A Python utility for the processing and quantification of chromatography data
  ☆46Updated 8 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆56Updated 5 months ago
• lithium0003 / JSME_ipywidget
  JSME Molecule Editor ipywidget for jupyter notebook
  ☆12Updated 3 years ago
• chython / chython
  Library for processing molecules and reactions in python way
  ☆44Updated last month
• Merck / matcher
  Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…
  ☆60Updated last year
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆74Updated last month
• Bayer-Group / xsmiles
  Visualize atom and non-atom attributions and SMILES strings
  ☆46Updated last year
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆58Updated last week
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆72Updated 2 weeks ago
• matchms / ms2deepscore
  Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
  ☆61Updated last week
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆43Updated last week
• Sulstice / dimorphite_dl
  Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
  ☆12Updated 3 years ago
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• LindeSchoenmaker / SMILES-corrector
  ☆27Updated last year
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆47Updated 2 years ago
• osmoai / osmordred
  Mordred port in cpp
  ☆49Updated 3 months ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated last week