diff CADDSuite-1.6/data/OpenBabel/plugindefines.txt @ 18:026f5a483650 draft default tip

Deleted selected files
author marcel
date Sun, 30 Nov 2014 03:47:45 -0500
parents 25a03362403c
children
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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