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    114 repositories

    • sketcher

      Public
      Schrödinger 2D Sketcher
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •13•28•0•7•Updated Apr 11, 2026Apr 11, 2026

    • q-e

      Public
      Fortran
      •
      GNU General Public License v2.0
      •0•4•0•0•Updated Apr 9, 2026Apr 9, 2026

    • pymol-open-source

      Public
      Open-source foundation of the user-sponsored PyMOL molecular visualization system.
      C
      •
      Other
      •373•1.7k•88•5•Updated Mar 25, 2026Mar 25, 2026

    • integrin-conformational-selectivity

      Public
      Poses and analysis scripts for the integrin conformational selectivity modeling project
      Python
      •0•0•0•0•Updated Mar 24, 2026Mar 24, 2026

    • linux_package_requirement

      Public
      Script to check required packages for Schrödinger suite on Linux machine
      Shell
      •2•13•0•0•Updated Mar 23, 2026Mar 23, 2026

    • fep-restraints

      Public
      Tools to add restraints to FEP runs. Includes a workflow to determine reference structures and restraint widths from plain MD simulations.
      Python
      •5•12•0•0•Updated Mar 12, 2026Mar 12, 2026

    • maeparser

      Public
      maestro file parser
      C++
      •
      MIT License
      •29•28•2•1•Updated Mar 10, 2026Mar 10, 2026

    • public_ABFEP_data

      Public
      Shell
      •
      MIT License
      •2•5•1•0•Updated Mar 4, 2026Mar 4, 2026

    • rdkit

      Public
      Schrodinger fork of RDKit with local patches.
      HTML
      •
      BSD 3-Clause "New" or "Revised" License
      •1k•0•0•0•Updated Mar 1, 2026Mar 1, 2026

    • waf

      Public
      The Waf build system
      Python
      •283•3•0•0•Updated Feb 11, 2026Feb 11, 2026

    • fixed-data-table-2

      Public
      A React table component designed to allow presenting millions of rows of data.
      JavaScript
      •
      Other
      •288•1.3k•41•5•Updated Feb 7, 2026Feb 7, 2026

    • coordgenlibs

      Public
      Schrodinger-developed 2D Coordinate Generation
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •32•48•23•1•Updated Jan 15, 2026Jan 15, 2026

    • stack-the-future-demo

      Public
      HTML
      •1•0•0•0•Updated Jan 12, 2026Jan 12, 2026

    • stack-the-future-template

      Public template
      HTML
      •2•1•0•0•Updated Dec 11, 2025Dec 11, 2025

    • infra-tester

      Public
      YAML configuration based infrastructure testing.
      testinginfrastructuregolang
      testinginfrastructuregolangterraforminfrastructure-as-codeyaml-configuration
      Go
      •
      MIT License
      •0•3•3•3•Updated Nov 20, 2025Nov 20, 2025

    • protein-fep-benchmark

      Public
      Data and scripts for the Protein Binding FEP+ benchmark manuscript.
      Python
      •1•8•0•0•Updated Oct 2, 2025Oct 2, 2025

    • functional-response

      Public
      Supporting materials for the functional response manuscript: analysis code, machine-readable results, and FEP starting poses.
      Shell
      •0•3•0•0•Updated Jul 18, 2025Jul 18, 2025

    • kinome-wide-selectivity

      Public
      Initial and final configurations for the ligand FEP+ and protein residue mutation FEP+ simulations from Nature Communications publication (add DOI link)
      MIT License
      •0•1•0•0•Updated Jul 14, 2025Jul 14, 2025

    • csmiles

      Public
      An implementation of the CSMILES conformer line input system.
      Python
      •3•13•0•0•Updated Jul 11, 2025Jul 11, 2025

    • unbinding-kinetics-data

      Public
      0•2•0•0•Updated Jul 7, 2025Jul 7, 2025

    • cloud-foundation-fabric

      Public
      End-to-end modular samples for Terraform on GCP.
      HCL
      •
      Apache License 2.0
      •1.2k•0•0•0•Updated Jun 2, 2025Jun 2, 2025

    • PReorg-FEP_Validation_JCIM

      Public
      Data for "Leveraging the Thermodynamics of Protein Conformations in Drug Discovery" submitted to JCIM
      Python
      •
      MIT License
      •2•2•0•0•Updated Nov 20, 2024Nov 20, 2024

    • gpusimilarity

      Public
      A Cuda/Thrust implementation of fingerprint similarity searching
      chemistrycheminformaticsgpu
      chemistrycheminformaticsgpusimilarity-analysis
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •24•111•7•0•Updated Jan 24, 2024Jan 24, 2024

    • hacking-the-gender-stack-2024-demo

      Public
      Python
      •0•0•0•0•Updated Jan 12, 2024Jan 12, 2024

    • hacking-the-gender-stack-2024-template

      Public template
      Starter template for a Django project
      Jupyter Notebook
      •0•0•0•0•Updated Jan 10, 2024Jan 10, 2024

    • descriptastorus

      Public
      Descriptor computation(chemistry) and (optional) storage for machine learning
      Python
      •
      Other
      •67•1•0•0•Updated Nov 3, 2023Nov 3, 2023

    • pymol-testing

      Public
      PyMOL Testing Framework
      Python
      •5•7•2•0•Updated Sep 1, 2023Sep 1, 2023

    • super_secret_algorithm

      Public archive
      Python
      •1•1•0•8•Updated Aug 1, 2023Aug 1, 2023

    • JSON-Patch

      Public
      JavaScript
      •
      MIT License
      •3•1•0•14•Updated Jul 12, 2023Jul 12, 2023

    • public_binding_free_energy_benchmark

      Public
      The public versio
      Python
      •
      MIT License
      •16•88•4•0•Updated Jun 26, 2023Jun 26, 2023
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