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

• f-rianjongdee / bbSelect
  ☆12Updated 10 months ago
• LucyJimenez / MDanalysis_Workshop
  Workshop - Analysis of Molecular Dynamics Simulation Using Python
  ☆17Updated 4 years ago
• dlukauskis / funnel_maker
  Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.
  ☆13Updated last year
• cernaklab / jchemed-chemoinformatics
  ☆11Updated last year
• jhenin / SAFEP_tutorial
  A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD
  ☆12Updated last week
• MolecularAI / NonadditivityAnalysis
  Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.
  ☆12Updated 2 years ago
• mme-ucl / MFI
  ☆12Updated 2 months ago
• OpenBioSim / biosimspace_tutorials
  A tutorials suite for BioSimSpace.
  ☆24Updated last month
• strodel-group / ATRANET
  ☆14Updated 9 months ago
• Edinburgh-Chemistry-Teaching / ML-for-Chemistry
  ☆11Updated last year
• kzinovjev / string-amber
  Adaptive string method implementation in AmberTools23 and Amber22
  ☆13Updated 2 months 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…
  ☆31Updated this week
• OpenEye-Contrib / TautEnum
  Program to create tautomers and ionisation states relevant to physiological pH.
  ☆10Updated 7 years ago
• EBjerrum / pdchemchain
  Rapid construction of chemical pipelines in interactive notebooks and cli usage
  ☆10Updated 6 months ago
• VicenteMartiCentelles / CageCavityCalc
  Automated calculation of cavity in molecular cages
  ☆18Updated 2 weeks ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆21Updated 4 months ago
• MobleyLab / alchemical-setup
  ☆15Updated 8 years ago
• pablo-arantes / ParametrizANI
  Dihedral Parametrization in the Cloud with TorchANI
  ☆10Updated last year
• WIMNZhao / AIR
  AI-augmented R-group exploration in medicinal chemistry
  ☆15Updated 6 months ago
• CCPBioSim / MDAnalysis_ML_workshop
  ☆15Updated 2 years ago
• choderalab / kinase-metadynamics
  To run metadynamics simulations using openMM (based on Peter Eastman's script)
  ☆12Updated 6 years ago
• kamerlinlab / KIN
  Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…
  ☆15Updated last year
• choderalab / pymbar-examples
  Examples of applications of pymbar to various problems in simulation and experiment
  ☆20Updated 10 years ago
• jcheminform / fpadmet
  ☆9Updated 3 years 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
• 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…
  ☆22Updated 2 months ago
• ksy141 / mstool
  Multiscale Simulation Tool for Backmapping
  ☆16Updated last week
• MauriceKarrenbrock / HPC_Drug
  A middleware python tool for computational drug discovery on HPC architectures
  ☆9Updated last year
• oxpig / fragment-ranking
  A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …
  ☆9Updated 2 years ago
• leelasd / OPLS-AAM_for_Gromacs
  Gromacs Implementation of OPLS-AAM Force field
  ☆13Updated 6 years ago