Alternatives and similar repositories for NPS-generation:

Users that are interested in NPS-generation are comparing it to the libraries listed below

• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆45Updated 3 months ago
• iwatobipen / chemo_info
  ☆32Updated 2 weeks ago
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆60Updated 2 months ago
• BTheDragonMaster / pikachu
  Python-based Informatics Kit for Analysing Chemical Units
  ☆71Updated 10 months ago
• dkoes / rdkit-scripts
  A collection of cheminformatics scripts that use rdkit
  ☆64Updated 2 years ago
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆68Updated last month
• czodrowskilab / VSFlow
  ☆88Updated 2 months ago
• pnnl / darkchem
  ☆31Updated 4 months ago
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆70Updated 8 months ago
• guyuehuo / opendock
  ☆47Updated 5 months ago
• paiardin / DockingPie
  A Consensus Docking Plugin for PyMOL
  ☆72Updated 10 months ago
• quantaosun / Ambertools-OpenMM-MD
  Open Source, Mostly just clicking mouse to finish a simulation with Ambertools and OpenMM. It was designed to use locally but another not…
  ☆34Updated last week
• AstraZeneca / peptide-tools
  Programs to calculate phys-chem properties of synthetic peptides and proteins: isoelectric point and extinction coefficients.
  ☆38Updated 2 weeks ago
• viko-3 / TargetGAN
  ☆27Updated last year
• QVina / QVina.github.io
  The code for the QuickVina homepage.
  ☆33Updated 2 years ago
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated this week
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• DeepRank / pdb2sql
  Fast and versatile biomolecular structure PDB file parser using SQL queries
  ☆24Updated 2 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated 2 years ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆57Updated last year
• HUBioDataLab / SELFormer
  SELFormer: Molecular Representation Learning via SELFIES Language Models
  ☆90Updated 5 months ago
• XinhaoLi74 / MolPMoFiT
  ☆46Updated 2 years ago
• ci-lab-cz / easydock
  Fully automated docking pipeline (can be run in distributed environments)
  ☆44Updated this week
• Laboratoire-de-Chemoinformatique / Synt-On
  Open-source tool for synthons-based library design.
  ☆79Updated 3 months ago
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆97Updated 7 months ago
• knu-lcbc / MolForge
  ☆23Updated last year
• CBDD / rDock
  rDock is a fast and versatile Open Source docking program that can be used to dock small molecules against proteins and nucleic acids. It…
  ☆54Updated 2 months ago
• CyberCatQ / pyCADD
  A python package for computer-aid drug design.
  ☆34Updated 7 months ago
• ci-lab-cz / streamd
  Fully automated high-throughput MD pipeline
  ☆60Updated this week
• Steinbeck-Lab / coconut
  COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…
  ☆26Updated this week