Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.0.1/data/OpenBabel/plugindefines.txt @ 9:2cff9609f2c7
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author | marcel |
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date | Tue, 15 Nov 2011 10:40:26 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/CADDSuite-1.0.1/data/OpenBabel/plugindefines.txt Tue Nov 15 10:40:26 2011 -0500 @@ -0,0 +1,67 @@ +# Data file for OBDefinable class. +# A # in the first column or a # followed by whitespace introduces a comment and +# the rest of the characters on a line are ignored. +# White space is trimmed from the front and back of the line. +# +# There can be any number of lines containing only whitespace and +# comment between objects, but none within an object. +# Lines which have "\n" at the end have this replaced by a new line +# character and the next line is concatenated. + +#SmartsDescriptor +#nHal # name of descriptor. Use for example --filter "nHal<3" +#[F,Cl,Br,I,At] # SMARTS defining the descriptor +#Number of halogen atoms\n #This comment has two lines because of \n at the end. +#count fluorine, chlorine, etc. #When listing plugins, use verbose option to see lines after the first + +#OpTransform # Description() for the class includes a line "OpTransform is definable" +#tautomers # ID. Commandline option to invoke is --tautomers +#tautomers.txt # Datafile containing transforms. If filename is * the data follows later in the entry. +#Replace tautomers with their standard forms. Not reliable at present. # An explanatory description. + +#OpTransform +#nodative # ID. Commandline option to invoke is --nodative +#* # There is no datafile; the transforms are at the end of the entry +#Replace [N+]([O-])=O by N(=O)=O +#TRANSFORM [N+:1](=O)[O-:2] >> [N:1](=O)=[O:2] + +CompoundFilter +L5 # ID +HBD<5 HBA1<10 MW<500 logP<5 # definition in terms of other descriptors or properties +Lipinski Rule of Five # description + +PatternFP +MACCS # ID of this fingerprint type +MACCS.txt # File containing the SMARTS patterns + +SmartsDescriptor +sbonds +*-* +Number of single bonds + +SmartsDescriptor +dbonds +*=* +Number of double bonds + +SmartsDescriptor +tbonds +*#* +Number of triple bonds + +SmartsDescriptor +abonds +*:* +Number of aromatic bonds + +SmartsDescriptor +bonds +*~* +Number of bonds\n +Add or remove hydrogens to count total or bonds between heavy atoms + +SmartsDescriptor +atoms +* +Number of atoms\n +Add or remove hydrogens to count total or heavy atoms