Alternatives and similar repositories for NPS-generation:

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

• cosconatilab / PyRMD
  AI-powered Virtual Screening
  ☆83Updated last year
• jssweller / DrugHIVE
  DrugHIVE: Structure-based drug design with a deep hierarchical generative model
  ☆67Updated 3 months ago
• RyanZR / labodock
  LABODOCK: A Colab-Based Molecular Docking Tools
  ☆43Updated last year
• tubiana / protocolGromacs
  Automatic gromacs protocol from preparation to production with ligand parametrization through
  ☆59Updated 3 months ago
• KavrakiLab / MetaTrans
  ☆26Updated 3 years ago
• samuelmurail / gromacs_py
  Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a…
  ☆43Updated 2 years 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 3 months ago
• volkamerlab / kissim
  Subpocket-based fingerprint for kinase pocket comparison
  ☆32Updated last year
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆111Updated last year
• fimrie / DeLinker
  ☆38Updated 4 years ago
• cadd-synthetic / GASA
  Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism
  ☆20Updated last year
• woshixuhao / Retention-Time-Prediction-for-Chromatographic-Enantioseparation
  The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…
  ☆14Updated last year
• iwatobipen / chemo_info
  ☆32Updated 4 years ago
• XinhaoLi74 / MolPMoFiT
  ☆45Updated 2 years ago
• Boehringer-Ingelheim / pyPept
  pyPept: a python library to generate atomistic 2D and 3D representations of peptides
  ☆67Updated 5 months ago
• czodrowskilab / VSFlow
  ☆86Updated last year
• coleygroup / pyscreener
  pythonic interface to virtual screening software
  ☆86Updated last year
• MolecularAI / DockStream
  DockStream: A Docking Wrapper to Enhance De Novo Molecular Design
  ☆112Updated last year
• openkinome / kinoml
  Structure-informed machine learning for kinase modeling
  ☆53Updated last month
• datamol-io / medchem
  Molecular filtering for drug discovery.
  ☆54Updated 3 weeks ago
• swansonk14 / admet_ai
  Training and prediction scripts for Chemprop models trained on ADMET datasets
  ☆117Updated 3 months ago
• pnnl / darkchem
  ☆31Updated last month
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆109Updated 3 years ago
• rxn4chemistry / biocatalysis-model
  RXN for biochemical reactions
  ☆65Updated 2 years ago
• matchms / ms2deepscore
  Deep learning similarity measure for comparing MS/MS spectra with respect to their chemical similarity
  ☆57Updated this week
• BTheDragonMaster / pikachu
  Python-based Informatics Kit for Analysing Chemical Units
  ☆68Updated 7 months ago
• AlzbetaTuerkova / Drug-Repurposing-in-KNIME
  An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data
  ☆14Updated 4 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• sirimullalab / DLSCORE
  DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
  ☆49Updated 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…
  ☆53Updated 3 weeks ago