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schwede
openstructure
Commits
1494ec9d
Commit
1494ec9d
authored
13 years ago
by
Marco Biasini
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document bond_feasibility_check and calpha_only
This is BZDNG-374
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3bed6a8d
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modules/io/doc/profile.rst
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modules/io/doc/profile.rst
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modules/io/doc/profile.rst
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1494ec9d
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@@ -45,7 +45,7 @@ STRICT
IOProfile(dialect='PDB', strict_hydrogens=False, quack_mode=False,
fault_tolerant=False, join_spread_atom_records=False,
no_hetatms=False)
no_hetatms=False
, bond_feasibility_check=True
)
SLOPPY:
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@@ -55,7 +55,7 @@ SLOPPY:
IOProfile(dialect='PDB', strict_hydrogens=False, quack_mode=True,
fault_tolerant=True, join_spread_atom_records=False,
no_hetatms=False)
no_hetatms=False
, bond_feasibility_check=True
)
CHARMM:
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@@ -66,7 +66,7 @@ CHARMM:
IOProfile(dialect='CHARMM', strict_hydrogens=False, quack_mode=True,
fault_tolerant=True, join_spread_atom_records=True,
no_hetatms=False)
no_hetatms=False
, bond_feasibility_check=True
)
The IOProfile Class
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@@ -123,3 +123,18 @@ The IOProfile Class
If set to true, atom records belonging to the same residue are joined, even
if they do not appear sequentially in the PDB file.
.. attribute:: calpha_only
When set to true, forces the importers to only load atoms named CA. This is
most useful in combination with protein-only PDB files to speed up subsequent
processing and importing.
.. attribute:: bond_feasibility_check
When set to true, adds an additional distance feasibility to figure out if
two atoms should be connected. Atoms are only connected if they are within a
certain distance range. Set this to false to completely disable distance
checks for intra-residual bonds. Peptide bonds as well as bonds between
nucleotides involving more than one residue still make use of the distance
check to figure out of if the two residues should be connected.
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