Repositories list

• sketcher

  Public
  Schrödinger 2D Sketcher

  C++

  •

  BSD 3-Clause "New" or "Revised" License

  •6•18•0•6•Updated Oct 21, 2025Oct 21, 2025

• q-e

  Public
  Fortran

  •

  GNU General Public License v2.0

  •0•1•0•0•Updated Oct 20, 2025Oct 20, 2025

• pymol-open-source

  Public
  Open-source foundation of the user-sponsored PyMOL molecular visualization system.

  C

  •

  Other

  •322•1.5k•87•7•Updated Oct 10, 2025Oct 10, 2025

• protein-fep-benchmark

  Public
  Data and scripts for the Protein Binding FEP+ benchmark manuscript.

  Python

  •0•7•0•0•Updated Oct 2, 2025Oct 2, 2025

• fixed-data-table-2

  Public
  A React table component designed to allow presenting millions of rows of data.

  JavaScript

  •

  Other

  •292•1.3k•41•1•Updated Sep 19, 2025Sep 19, 2025

• linux_package_requirement

  Public
  Script to check required packages for Schrödinger suite on Linux machine

  Shell

  •2•10•0•1•Updated Sep 19, 2025Sep 19, 2025

• infra-tester

  Public
  YAML configuration based infrastructure testing.

  testinginfrastructuregolang+ 3terraforminfrastructure-as-codeyaml-configuration

  Go

  •

  MIT License

  •0•2•3•3•Updated Aug 28, 2025Aug 28, 2025

• functional-response

  Public
  Supporting materials for the functional response manuscript: analysis code, machine-readable results, and FEP starting poses.

  Shell

  •0•2•0•0•Updated Jul 18, 2025Jul 18, 2025

• 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•9•0•0•Updated Jul 17, 2025Jul 17, 2025

• waf

  Public
  The Waf build system

  Python

  •283•3•0•1•Updated Jul 16, 2025Jul 16, 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•0•0•0•Updated Jul 14, 2025Jul 14, 2025

• csmiles

  Public
  An implementation of the CSMILES conformer line input system.

  Python

  •2•12•0•0•Updated Jul 11, 2025Jul 11, 2025

• maeparser

  Public
  maestro file parser

  C++

  •

  MIT License

  •25•26•2•0•Updated Jul 8, 2025Jul 8, 2025

• unbinding-kinetics-data

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

• coordgenlibs

  Public
  Schrodinger-developed 2D Coordinate Generation

  C++

  •

  BSD 3-Clause "New" or "Revised" License

  •30•44•24•3•Updated Jun 26, 2025Jun 26, 2025

• cloud-foundation-fabric

  Public
  End-to-end modular samples for Terraform on GCP.

  HCL

  •

  Apache License 2.0

  •1.1k•0•0•0•Updated Jun 2, 2025Jun 2, 2025

• hacking-the-gender-stack-2025-demo

  Public
  HTML

  •1•0•0•0•Updated Jan 9, 2025Jan 9, 2025

• hacking-the-gender-stack-2025-template

  Public template
  HTML

  •2•0•0•0•Updated Jan 9, 2025Jan 9, 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+ 1similarity-analysis

  C++

  •

  BSD 3-Clause "New" or "Revised" License

  •26•107•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

  •68•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•67•3•0•Updated Jun 26, 2023Jun 26, 2023

• public_ABFEP_data

  Public
  Shell

  •

  MIT License

  •2•5•1•0•Updated Apr 25, 2023Apr 25, 2023

• hacking-the-gender-stack-blue

  Public archive
  Jupyter Notebook

  •3•1•0•0•Updated Jan 20, 2023Jan 20, 2023

• hacking-the-gender-stack-green

  Public archive
  Jupyter Notebook

  •3•0•0•0•Updated Jan 20, 2023Jan 20, 2023