Alternatives and similar repositories for 2024-practical-programming-in-chemistry-exercises

Users that are interested in 2024-practical-programming-in-chemistry-exercises are comparing it to the libraries listed below

• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆30Updated 3 years ago
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆77Updated last year
• osmoai / osmordred
  Mordred port in cpp
  ☆50Updated 8 months ago
• samplchallenges / SAMPL9
  ☆31Updated 2 years ago
• aspuru-guzik-group / dionysus
  For analysis of calibration, performance, and generalizability of probabilistic models on small molecular datasets. Paper on RSC Digital …
  ☆21Updated 2 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• JacksonBurns / fastprop
  Fast Molecular Property Prediction with mordredcommunity
  ☆55Updated last month
• reymond-group / drfp
  An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.
  ☆73Updated 5 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆64Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆34Updated 3 months ago
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆69Updated 10 months ago
• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated last week
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆42Updated last year
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated last year
• mqcomplab / iSIM
  Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…
  ☆57Updated last week
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• Laboratoire-de-Chemoinformatique / Reaction_Data_Cleaning
  Chemical reaction data cleaning
  ☆30Updated 3 years ago
• Bene94 / SMILES2PropertiesTransformer
  A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing
  ☆22Updated last year
• rxn4chemistry / nmr-to-structure
  Prediction molecular structure from NMR spectra
  ☆34Updated last year
• rxn4chemistry / rxn-chemutils
  Chemistry-related Python utilities used in the RXN universe
  ☆25Updated last year
• isayevlab / LoQI
  LoQI: Low Energy QM Informed Conformer Generation
  ☆42Updated 2 weeks ago
• coleygroup / sparrow
  ☆58Updated 4 months ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• lich-uct / syba
  Synthetic Bayesian Classification
  ☆47Updated 4 years ago
• dylanwal / chemistry_drawer
  Draw molecules with plotly!
  ☆50Updated 2 weeks ago
• jensengroup / mbh_catalyst_ga
  Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
  ☆10Updated last year
• cdsgroup / resp
  A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4
  ☆34Updated 5 months ago
• mqcomplab / MultipleComparisons
  ☆40Updated 3 years ago
• NREL / m2p
  ☆35Updated 4 months ago