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update flag docs for SOL
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jamesmkrieger committed Sep 18, 2024
1 parent fb543f5 commit 2106747
Showing 1 changed file with 4 additions and 3 deletions.
7 changes: 4 additions & 3 deletions prody/atomic/flags.py
Original file line number Diff line number Diff line change
Expand Up @@ -148,7 +148,7 @@
'pyrimidine': set(['CYT', 'C', 'THY', 'T', 'URA', 'U']),

'water': set(['HOH', 'DOD', 'WAT', 'TIP3', 'H2O', 'OH2', 'TIP', 'TIP2',
'TIP4', 'SPC', 'SOL']),
'TIP4', 'SPC']),

'ion': set(['AL', 'BA', 'CA', 'CD', 'CL', 'CO', 'CS', 'CU', 'CU1', 'CUA',
'HG', 'IN', 'IOD', 'K', 'MG', 'MN', 'MN3', 'NA', 'PB', 'PT', 'RB',
Expand Down Expand Up @@ -503,15 +503,16 @@ def changeBackbone(flag, names):
water
indices `HOH`_ and `DOD`_ recognized by *PDB* and also WAT, TIP3, H2O,
OH2, TIP, TIP2, and TIP4 recognized by molecular dynamics (MD) force
OH2, TIP, TIP2, TIP4 and SPC recognized by molecular dynamics (MD) force
fields.
.. _HOH: http://www.pdb.org/pdb/ligand/ligandsummary.do?hetId=HOH
.. _DOD: http://www.pdb.org/pdb/ligand/ligandsummary.do?hetId=DOD
Previously used water types HH0, OHH, and SOL conflict with other
compounds in the *PDB*, so are removed from the definition of this flag.
compounds in the *PDB*, so are removed from the definition of this flag
except SOL (restored) as compound SOL (L-sorbose) is only used 3 times.
ion
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