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override GOOD_SEQID and GOOD_COVERAGE with seqid and coverage if higher #1824

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merged 2 commits into from
Feb 8, 2024

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jamesmkrieger
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Otherwise, the trivial mapping is accepted if seqid is >=90 % even if the user wants more stringency e.g. 96 %

Without the fix, the trivial mapping gets included in the ensemble:

@>   Comparing Chain B from 7wz1 (len=1027) with Chain A from 7dx1:
@>      Mapped: 961 residues match with 95% sequence identity and 99% overlap.
@> Trying to map atoms based on residue numbers and identities:
@>   Comparing Chain A from 7wz1 (len=1032) with Chain B from 7dx1:
@>      Mapped: 964 residues match with 95% sequence identity and 99% overlap.
@> Trying to map atoms based on residue numbers and identities:
@>   Comparing Chain C from 7wz1 (len=1033) with Chain C from 7dx1:
@>      Mapped: 964 residues match with 95% sequence identity and 99% overlap.
@> Finding the atommaps based on their coverages...
@> Identified that there exists 1 atommap(s) potentially.

With the fix, the trivial mapping is excluded and pwalign is used:

@> Trying to map atoms based on residue numbers and identities:
@>   Comparing Chain B from 7wz1 (len=1027) with Chain A from 7dx1:
@> Trying to map atoms based on local sequence alignment:
@>   Comparing Chain B from 7wz1 (len=1027) with Chain A from 7dx1:
@>      Mapped: 962 residues match with 97% sequence identity and 94% overlap.
@> Trying to map atoms based on residue numbers and identities:
@>   Comparing Chain A from 7wz1 (len=1032) with Chain B from 7dx1:
@> Trying to map atoms based on local sequence alignment:
@>   Comparing Chain A from 7wz1 (len=1032) with Chain B from 7dx1:
@>      Mapped: 963 residues match with 97% sequence identity and 93% overlap.
@> Trying to map atoms based on residue numbers and identities:
@>   Comparing Chain C from 7wz1 (len=1033) with Chain C from 7dx1:
@> Trying to map atoms based on local sequence alignment:
@>   Comparing Chain C from 7wz1 (len=1033) with Chain C from 7dx1:
@>      Mapped: 963 residues match with 97% sequence identity and 93% overlap.
@> Finding the atommaps based on their coverages...
@> Identified that there exists 1 atommap(s) potentially.

@jamesmkrieger jamesmkrieger removed the request for review from karolamik13 February 8, 2024 17:16
@jamesmkrieger jamesmkrieger merged commit 18388b4 into prody:master Feb 8, 2024
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@jamesmkrieger jamesmkrieger deleted the override_good_seqid branch February 8, 2024 17:16
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