Alternatives and similar repositories for codingForChemists:

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

• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆43Updated 6 months ago
• MolecularAI / reaction_utils
  Utilities for working with datasets of chemical reactions, reaction templates and template extraction.
  ☆68Updated 2 months ago
• emmaking-smith / HiTEA
  The High Throughput Experimentation Analyzer (HiTEA) modules as described in "Probing the Chemical 'Reactome' with High Throughput Experi…
  ☆11Updated last year
• pstjohn / bde
  utilities for calculating bond dissociation energies
  ☆33Updated 2 years ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆44Updated 2 weeks ago
• rinikerlab / lightweight-registration
  ☆68Updated this week
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated last year
• mcsorkun / ChemPlot
  A python package for chemical space visualization.
  ☆138Updated 2 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆65Updated this week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆51Updated 4 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆47Updated 2 months ago
• cimm-kzn / CGRtools
  CGRs, molecules and reactions manipulation
  ☆44Updated 2 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆37Updated last month
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆104Updated last month
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆49Updated this week
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• isayevlab / pKa-ANI
  Accurate prediction of protein pKa with representation learning
  ☆42Updated 3 weeks ago
• maserasgroup-repo / pyssian
  Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…
  ☆19Updated last month
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• JBostrom / CalculatePartialChargesWithPsi4
  An example Jupyter Notebook for calculating partial charges using Psi4
  ☆12Updated 3 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆69Updated this week
• paulrobustelli / CHEM101.6
  ☆123Updated 11 months ago
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆92Updated 3 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆33Updated 8 months ago
• O-Schilter / Clipboard-to-SMILES-Converter
  Converts clipboard content to smiles and much more
  ☆59Updated 9 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆39Updated 5 months ago