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PyRx walkthrough - how to exclude unsuitable molecule using DataWarrior
From Jon Sayers February 27, 2025
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Docking in PyRx becomes very inefficient or impossible when the ligands (small molecules);
Have large number of rotatable bonds (so exclude those with >5)
Contain atoms such as boron (B), silicon (Si) or mutliple copies of the molecule
When they have large NHACs (non hydrogen atom count) so keep it below 40 for our work
Here I show you haow to filter out such things in DataWarrior
Have large number of rotatable bonds (so exclude those with >5)
Contain atoms such as boron (B), silicon (Si) or mutliple copies of the molecule
When they have large NHACs (non hydrogen atom count) so keep it below 40 for our work
Here I show you haow to filter out such things in DataWarrior
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