Schrodinger, Inc.

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107 repositories

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 Oct 31, 2024Oct 31, 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
•289•1.3k•40•6•Updated Oct 24, 2024Oct 24, 2024
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 Sep 25, 2024Sep 25, 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.
testing infrastructure golang terraform infrastructure-as-code yaml-configuration
Go
•
MIT License
•0•2•3•0•Updated Jun 26, 2024Jun 26, 2024
gpusimilarity
Public
A Cuda/Thrust implementation of fingerprint similarity searching
chemistry cheminformatics gpu similarity-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
•9•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
•282•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