Alternatives and similar repositories for mocca

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

• open-reaction-database / ord-schema
  Schema for the Open Reaction Database
  ☆103Updated 2 weeks ago
• thatchemistryguy / PyParse
  Automated analysis of LCMS data for high throughput chemistry experiments
  ☆19Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆63Updated 2 months ago
• doyle-lab-ucla / auto-qchem
  Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
  ☆102Updated 8 months ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆47Updated 3 months ago
• JacksonBurns / mordred-community
  Community-Maintained Version of mordred
  ☆76Updated last week
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆70Updated 3 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆77Updated last week
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆75Updated last year
• emmaking-smith / HiTEA
  The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…
  ☆12Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 8 months ago
• PatWalters / solubility
  An implementation of Delaney's ESOL method using the RDKit
  ☆58Updated 6 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆68Updated last month
• rdkit / UGM_2020
  Materials from the (virtual) 2020 RDKit UGM
  ☆52Updated 4 years ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated 2 weeks ago
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 4 months ago
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• rdkit / UGM_2022
  Materials from the 2022 UGM
  ☆44Updated 2 years ago
• duerrsimon / substrate-scope-plot
  ☆55Updated last month
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆145Updated 7 months ago
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆61Updated last year
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 3 years ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated last month
• chython / chython
  Library for processing molecules and reactions in python way
  ☆44Updated last month
• rinikerlab / lightweight-registration
  lwreg is a lightweight registration system for chemical registration and data storage.
  ☆76Updated last week
• rdkit / benchmarking_platform
  ☆28Updated 2 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year