Flexres output for --gbest and --npdb #198
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atillack
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diogomart
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Jun 27, 2022
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@diogomart Thank you. Merging ... |
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This PR adds output of flexres atom coordinates to the pdbqt files created by
--gbestand--npdb. Atom indexing of the original input files is preserved (as in the dlg output).This should help with issue #197.