Repositories list

• PReorg-FEP_Validation_JCIM

  Public
  Data for "Leveraging the Thermodynamics of Protein Conformations in Drug Discovery" submitted to JCIM

  Python

  •

  MIT License

  •1•0•0•0•Updated Nov 15, 2024Nov 15, 2024

• 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

  •4•6•0•0•Updated Nov 13, 2024Nov 13, 2024

• q-e

  Public
  Fortran

  •

  GNU General Public License v2.0

  •0•1•0•0•Updated Oct 29, 2024Oct 29, 2024

• protein-fep-benchmark

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

  Python

  •0•2•0•0•Updated Oct 24, 2024Oct 24, 2024

• fixed-data-table-2

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

  JavaScript

  •

  Other

  •290•1.3k•40•6•Updated Oct 24, 2024Oct 24, 2024

• linux_package_requirement

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

  Shell

  •2•7•0•1•Updated Sep 20, 2024Sep 20, 2024

• sketcher

  Public
  Schrödinger 2D Sketcher

  C++

  •

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

  •3•5•0•1•Updated Sep 12, 2024Sep 12, 2024

• pymol-open-source

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

  C

  •

  Other

  •281•1.2k•84•7•Updated Sep 5, 2024Sep 5, 2024

• infra-tester

  Public
  YAML configuration based infrastructure testing.

  testinginfrastructuregolang+ 3terraforminfrastructure-as-codeyaml-configuration

  Go

  •

  MIT License

  •0•2•3•0•Updated Jun 26, 2024Jun 26, 2024

• gpusimilarity

  Public
  A Cuda/Thrust implementation of fingerprint similarity searching

  chemistrycheminformaticsgpu+ 1similarity-analysis

  C++

  •

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

  •26•98•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

• coordgenlibs

  Public
  Schrodinger-developed 2D Coordinate Generation

  C++

  •

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

  •28•42•23•3•Updated Nov 27, 2023Nov 27, 2023

• 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 Nov 14, 2023Nov 14, 2023

• descriptastorus

  Public
  Descriptor computation(chemistry) and (optional) storage for machine learning

  Python

  •

  Other

  •66•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

• maeparser

  Public
  maestro file parser

  C++

  •

  MIT License

  •23•23•1•1•Updated Aug 28, 2023Aug 28, 2023

• super_secret_algorithm

  Public archive
  Python

  •1•0•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

  •8•36•0•0•Updated Jun 26, 2023Jun 26, 2023

• public_ABFEP_data

  Public
  Shell

  •

  MIT License

  •2•3•1•0•Updated Apr 25, 2023Apr 25, 2023

• waf

  Public
  The Waf build system

  Python

  •283•2•0•0•Updated Feb 9, 2023Feb 9, 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

• hacking-the-gender-stack-template

  Public
  Jupyter Notebook

  •6•2•0•0•Updated Jan 19, 2023Jan 19, 2023

• hacking-the-gender-stack-red

  Public archive
  Jupyter Notebook

  •1•0•0•0•Updated Jan 19, 2023Jan 19, 2023

• hacking-the-gender-stack-gold

  Public archive
  Jupyter Notebook

  •3•0•0•0•Updated Jan 19, 2023Jan 19, 2023

• hacking-the-gender-stack-silver

  Public archive
  Jupyter Notebook

  •2•0•0•0•Updated Jan 19, 2023Jan 19, 2023

• hackathon-project

  Public
  Jupyter Notebook

  •3•1•0•0•Updated Jan 19, 2023Jan 19, 2023

• .github

  Public
  0•0•0•0•Updated Jan 11, 2023Jan 11, 2023