Alternatives and similar repositories for DBSTEP

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

• jvalegre / robert
  Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…
  ☆50Updated this week
• 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
  ☆23Updated 3 months ago
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆35Updated last month
• patonlab / CASCADE
  CAlculation of NMR Chemical Shifts using Deep LEarning
  ☆58Updated 2 years ago
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆77Updated 2 weeks ago
• yanfeiguan / QM_descriptors_calculation
  ☆17Updated 4 years ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 11 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last month
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• jvalegre / aqme
  Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and comman…
  ☆114Updated this week
• digital-chemistry-laboratory / morfeus
  A Python package for calculating molecular features
  ☆179Updated 2 weeks ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated last month
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• hesther / reactiondatabase
  A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.
  ☆34Updated last year
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆46Updated last week
• NREL / m2p
  ☆32Updated 2 months ago
• GMPavanLab / Swarm-CG
  Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…
  ☆45Updated last year
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆14Updated last year
• Isra3l / ligpargen
  ☆71Updated 9 months ago
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆65Updated last month
• 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
• Martini-Force-Field-Initiative / M3-Small-Molecules
  Martini 3 small molecule database
  ☆64Updated last month
• xiaoruiDong / RDMC
  Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
  ☆28Updated 5 months ago
• NREL / alfabet
  Machine learning predictions of bond dissociation energy
  ☆65Updated last year
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆53Updated last year
• isayevlab / aimnetcentral
  ☆40Updated last month