martimunicoy / peleffy

The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.

Home Page:https://martimunicoy.github.io/peleffy

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Diferent Schrodinger versions causes parsing error in ffld_output

laumalo opened this issue · comments

Description

When using different Schrodinger versions, the output file generated in the SchrodingerToolkitWrapper().un_ffld_server(m) is not consistent with whitespaces and parsing error are generated when reading this file.

Solution

Instead of selecting the fields by index number, select the fields by spliting the line by whitespaces.