Open xvlaurent opened 2 weeks ago
Issue with revisions in the cif file:
10 6 'Structure model' '_atom_site.B_iso_or_equiv'
11 6 'Structure model' '_atom_site.Cartn_x'
12 6 'Structure model' '_atom_site.Cartn_y'
13 6 'Structure model' '_atom_site.Cartn_z'
14 6 'Structure model' '_atom_site.auth_asym_id'
15 6 'Structure model' '_atom_site.auth_atom_id'
16 6 'Structure model' '_atom_site.auth_comp_id'
17 6 'Structure model' '_atom_site.auth_seq_id'
18 6 'Structure model' '_atom_site.label_asym_id'
19 6 'Structure model' '_atom_site.label_atom_id'
20 6 'Structure model' '_atom_site.label_comp_id'
21 6 'Structure model' '_atom_site.label_entity_id'
22 6 'Structure model' '_atom_site.type_symbol'
double check how the molfile parser is parsing this (false positive hits here)
likely the issue is here:
only paring if _atom_site. is present, not where it is on the line
Describe the bug Fpocket fail to parse atom_site section of 2po6 rcsb cif file.
To Reproduce Steps to reproduce the behavior:
fpocket -f 2po6.cif -d -w cif -l 1
Expected behavior Pocket detection should run smoothly.
Screenshots![image](https://github.com/Discngine/fpocket/assets/22912963/12e39a77-ef33-479f-819e-6f819429f31f)