Alternatives and similar repositories for robert:

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

• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆52Updated 5 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆41Updated 6 months ago
• patonlab / wSterimol
  Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
  ☆29Updated 2 years ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated this week
• SEDenmarkLab / molli
  Molecular Library Toolbox
  ☆58Updated 2 weeks ago
• patonlab / Sterimol
  Calculate Sterimol Parameters from Sructure Input/Output Files
  ☆21Updated 4 years ago
• arwalkerlab / AutoParams
  ☆26Updated last year
• czodrowskilab / Machine-learning-meets-pKa
  ☆73Updated last year
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• openforcefield / ccpbiosim-2023
  Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week
  ☆30Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• grimme-lab / crest
  Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
  ☆30Updated 2 weeks ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆66Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆73Updated last year
• bigginlab / ABFE_workflow
  This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.
  ☆48Updated 3 weeks ago
• emleddin / research-scripts
  Different run and analysis scripts as described in the research guides.
  ☆13Updated 2 years ago
• coleygroup / sparrow
  ☆49Updated last month
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆44Updated 4 years ago
• OpenFreeEnergy / IndustryBenchmarks2024
  Repository for the 2024 OpenFE industry benchmark efforts
  ☆16Updated last week
• Exscientia / physicsml
  A package for all physics based/related models
  ☆49Updated 7 months ago
• mqcomplab / MDANCE
  MDANCE is a flexible n-ary clustering package for all applications.
  ☆54Updated last month
• JanoschMenke / metis
  Python-based GUI to collect Feedback of Chemist in Molecules
  ☆49Updated 6 months ago
• pfizer-opensource / TorsionNet
  A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
  ☆39Updated 2 years ago
• Gallicchio-Lab / openmm-atmmetaforce-plugin
  An OpenMM plugin that implements the Alchemical Transfer Potential
  ☆40Updated last year
• JacksonBurns / py2opsin
  Simple Python interface to OPSIN: Open Parser for Systematic IUPAC nomenclature
  ☆50Updated 3 months ago
• UCL-CCS / TIES_MD
  Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
  ☆32Updated last year
• mqcomplab / bitbirch
  BitBIRCH clustering algorithm
  ☆64Updated 3 weeks ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• CDDLeiden / QSPRpred
  A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
  ☆68Updated last month
• PodewitzLab / PyConSolv
  ☆22Updated 6 months ago