FoldX sometimes deletes residues from the original structure during repair - usually because they have missing atoms. Currently, this goes unnoticed between repair and mutation phase - as mutation runs are generated starting from the repaired structures. This can cause problems down the line - e.g. plotting tools that use the original structure would expect results files corresponding to residues that have been removed in the repaired file, whose run has not therefore been performed.
We should check that repaired and original structures are consistent before proceeding, and stop if they are not
FoldX sometimes deletes residues from the original structure during repair - usually because they have missing atoms. Currently, this goes unnoticed between repair and mutation phase - as mutation runs are generated starting from the repaired structures. This can cause problems down the line - e.g. plotting tools that use the original structure would expect results files corresponding to residues that have been removed in the repaired file, whose run has not therefore been performed.
We should check that repaired and original structures are consistent before proceeding, and stop if they are not