Version v1.0.0

Restraint test files

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Horton, Joshua T

Description

Restraint regression testing files. industry_benchmark_systems: Inputs taken from the industry benchmarks found here. A single ligand for each system is included in an SDF, with the expected restraint parameters saved as SDTags. The protein is saved as a PDB. t4_lysomzyme_trajectory: an example trajectory from plain MD with PDB topology file.

Citations (0)

Mentions (0)

Metrics

Dataset Index

0.4

FAIR Score

69%

Citations

0

Mentions

0

Metrics Over Time

Publication Details

DOI

Publisher

Zenodo

License

Creative Commons Attribution 4.0 International

Assigned Domain

Subfield

Molecular Biology

Field

Biochemistry, Genetics and Molecular Biology

Domain

Life Sciences

Confidence Score

39%

Source

Scholar Data Model

Normalization Factors

FT

53.85

CTw

1.00

MTw

1.00