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jenniening / deltaVinaXGB

This is a machine-learning based protein-ligand scoring function.
https://www.nyu.edu/projects/yzhang/DeltaVina/
GNU General Public License v3.0
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changes made to VINA source code #9

Open linminhtoo opened 2 years ago

linminhtoo commented 2 years ago

hi jianing,

thanks for open sourcing this interesting method.

i have looked at the source code and am wondering about your modification of VINA https://github.com/jenniening/deltaVinaXGB/tree/Light/vina_package

as it has been several years, do you know if VINA has commandline argument to output the features needed by deltaVinaXGB ? i am not keen to use the forked version if it is too outdated from the latest official version of VINA.

could you please elaborate on which lines of code should we change to make VINA output the feature? as the whole VINA source code was added in 1 commit, https://github.com/jenniening/deltaVinaXGB/commit/a752d0b93f475f30c7cc906e6d81d8b3e1ab7f4d

it is not possible for me to check the diff between commits to see the changes you have implemented. so, it is difficult to pinpoint which lines of code you have changed and how we can reproduce that change on the latest VINA source code.

much appreciated, Min Htoo