Alternatives and similar repositories for python-for-data-science

Users that are interested in python-for-data-science are comparing it to the libraries listed below

• OptiMaL-PSE-Lab / EvalRetro
  A repository for evaluating single-step retrosynthesis algorithms
  ☆17Updated last year
• tiwarylab / kinase_Aloop
  ☆10Updated last year
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆25Updated 2 months ago
• mqcomplab / PRIME
  protein structure prediction with precision
  ☆18Updated last year
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆15Updated last year
• IAlibay / MDRestraintsGenerator
  Python code for generating Boresch restraints from MD simulations
  ☆22Updated 2 years ago
• rinikerlab / reeds
  This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…
  ☆32Updated last month
• strodel-group / ATRANET
  ☆14Updated last year
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 8 years ago
• MobleyLab / SeparatedTopologies
  Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).
  ☆27Updated 7 months ago
• MDAnalysis / MDAnalysisMolSSIWorkshop-Intermediate2Day
  ☆12Updated 11 months ago
• f-rianjongdee / bbSelect
  ☆12Updated last year
• openmm / openmm_workshops
  ☆37Updated 10 months ago
• HITS-MCM / tauRAMD
  Computation of the drug-target relative residence times from RAMD simulations
  ☆16Updated 10 months ago
• MobleyLab / alchemical-setup
  ☆15Updated 8 years ago
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆17Updated 10 months ago
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆12Updated 4 months ago
• igorChem / PRIMoRDiA1.0v
  PRIMoRDiA 1.0v source repository, executable built for Linux x86_64 machines and user guide
  ☆12Updated 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 week
• rinikerlab / restraintmaker
  Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…
  ☆19Updated 2 years ago
• Martini-Force-Field-Initiative / M3-Sterol-Parameters
  Home of the Martini 3 Sterol Parameters.
  ☆11Updated last year
• Genentech / SASS
  ☆11Updated 7 months ago
• Acellera / quantumbind_rbfe
  Input files and binding free energy values from our benchmark with QuantumBind-RBFE
  ☆15Updated 3 months ago
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆22Updated 10 years ago
• OpenFreeEnergy / kartograf
  This package contains tools for setting up hybrid-topology FE calculations
  ☆29Updated 3 weeks ago
• callumjd / AMBER-Umbrella_COM_restraint_tutorial
  Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane
  ☆37Updated 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
• adalke / mmpdb
  A package to identify matched molecular pairs and use them to predict property changes.
  ☆24Updated last year
• ykhdrew / qMSM_tutorial
  A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison
  ☆18Updated 2 years ago
• sbhakat / AF-cryptic-pocket
  Cryptic pocket prediction using AlphaFold 2
  ☆24Updated 2 years ago