Mercurial > repos > marcel > caddsuite_linux_x86_64
diff CADDSuite-1.6/data/OpenBabel/plugindefines.txt @ 18:026f5a483650 draft default tip
Deleted selected files
author | marcel |
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date | Sun, 30 Nov 2014 03:47:45 -0500 |
parents | 25a03362403c |
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--- a/CADDSuite-1.6/data/OpenBabel/plugindefines.txt Sat Dec 15 13:10:41 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,67 +0,0 @@ -# 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