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schwede
openstructure
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28db461a
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28db461a
authored
2 years ago
by
Xavier Robin
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doc: point to the compound library explicitly. Typos.
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modules/conop/doc/connectivity.rst
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@@ -7,16 +7,14 @@ Connectivity
Motivation
--------------------------------------------------------------------------------
The connectivity of atoms is notoriously difficult to come by for biological
macromolecules. PDB files, the de facto standard exchange format for structural
information allows bonds to be specified in CONECT records. However, they are not
mandatory. Many programs, especially the ones not
requir
ing on connectivity of
mandatory. Many programs, especially the ones not
depend
ing on connectivity of
atoms, do not write CONECT records. As a result, programs and structural biology
frameworks can't rely on connectivity information to be present. The connectivity
information needs to be derived in the program itself.
Loader heuristics are great if you are the one that implemented them but are
problematic if you are just the user of a software that has them. As time goes
on, these heuristics become buried in thousands of lines of code and they are
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@@ -41,12 +39,13 @@ Processors
The exact behaviour for a processor is implementation-specific. So far, two
classes implement the processor interface: A heuristic and a rule-based
processor. The processor mainly differ in the source of their connectivity
information. The Heuristic
p
rocessor uses a hard-coded heuristic connectivity
table for the 20 standard amino acids as well as nucleotides.For other
compounds such as ligands the HeuristicProcessor runs a distance-based
processor. The processor
s
mainly differ in the source of their connectivity
information. The
`
Heuristic
P
rocessor
`
uses a hard-coded heuristic connectivity
table for the 20 standard amino acids as well as nucleotides.
For other
compounds such as ligands the
`
HeuristicProcessor
`
runs a distance-based
connectivity algorithm that connects two atoms if they are closer than a certain
threshold. The RuleBasedProcessor uses a connectivity library containing all
threshold. The `RuleBasedProcessor` uses the
:doc:`compound library <compoundlib>`, a connectivity library containing all
molecular components present in the PDB files on PDB.org. The library can easily
be extended with custom connectivity information, if required.
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