
Determines if PDB structure has water molecules.
HasXWaters(atoms.oi.resid, min.num.h2o = 20)
vector of character strings containing the standardized three-letter amino acid residue names
numeric value indicating the minimum number of water
molecules required to return a TRUE
logical value
logical indicating if the PDB structure has the minimum user defined number of waters
numeric value indicating the number of water oxygen atoms within the PDB structure
Determine if the PDB structure has at least the user defined number of water oxygen atoms. The number of water oxygen atoms is returned along with a logical value indicating if the structure satisfies the user defined minimum.
Waters are identified using the three water three-letter residue names: HOH, WAT, and DOD.
Other utilities: ConservationSet
,
DetermineChainsOfInterest
,
ExtractFileTimeStamp
,
ExtractPDBids
, FileTimeStamp
,
Nearby
, ProtHetWatIndices
,
RescaleValues
,
RetainChainsOfInterest
,
ReturnPDBfullPath
,
StandardizeAsparticAcidNames
,
StandardizeCysteineNames
,
StandardizeGlutamicAcidNames
,
StandardizeHistidineNames
,
StandardizeLysineNames
,
TimeSpan
, UniqueAtomHashes
,
aaStandardizeNames
,
getAtomTypeCounts
,
getResTypeCounts
, res2xyz
,
resAtomType2AtomClass
,
write.basic.pdb
,
write.conservedWaters.pdb
# NOT RUN {
resids <- c("ALA", "HOH", "WAT", "ALA", "HOH", "DOD", "ALA", "HOH")
HasXWaters(resids, min.num.h2o = 4)
# $has.h2o.tf
# [1] TRUE
#
# $num.water
# [1] 5
# }
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