OpenFE Ligand Networks for the Protein Ligand Benchmark set
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下载链接：
https://zenodo.org/record/13165723
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资源简介：
These are the OpenFE LigandNetworks for the 15 systems from the ProteinLigandBenchmark v0.3 (https://github.com/openforcefield/protein-ligand-benchmark)
- Kartograf mapper
- Lomap scorer
- OpenEye AM1BCC ELF10 partial charges
- MST networks
- allowing element changes
There are 10 systems that do not involve charge changing transformations, and 5 systems with transformations that involve a change in the net charge of the system (in folder `net_charge_changes`: cdk8, eg5, syk, thrombin, tnks2).
These .graphml files can be read into OpenFE using:
```
from openfe.setup import LigandNetwork
file = 'ligand_network.graphml'
with open(file) as f:
graphml = f.read()
network = LigandNetwork.from_graphml(graphml)
```
创建时间：
2024-08-02
