|
14
|
1 # Data file for OBDefinable class.
|
|
|
2 # A # in the first column or a # followed by whitespace introduces a comment and
|
|
|
3 # the rest of the characters on a line are ignored.
|
|
|
4 # White space is trimmed from the front and back of the line.
|
|
|
5 #
|
|
|
6 # There can be any number of lines containing only whitespace and
|
|
|
7 # comment between objects, but none within an object.
|
|
|
8 # Lines which have "\n" at the end have this replaced by a new line
|
|
|
9 # character and the next line is concatenated.
|
|
|
10
|
|
|
11 #SmartsDescriptor
|
|
|
12 #nHal # name of descriptor. Use for example --filter "nHal<3"
|
|
|
13 #[F,Cl,Br,I,At] # SMARTS defining the descriptor
|
|
|
14 #Number of halogen atoms\n #This comment has two lines because of \n at the end.
|
|
|
15 #count fluorine, chlorine, etc. #When listing plugins, use verbose option to see lines after the first
|
|
|
16
|
|
|
17 #OpTransform # Description() for the class includes a line "OpTransform is definable"
|
|
|
18 #tautomers # ID. Commandline option to invoke is --tautomers
|
|
|
19 #tautomers.txt # Datafile containing transforms. If filename is * the data follows later in the entry.
|
|
|
20 #Replace tautomers with their standard forms. Not reliable at present. # An explanatory description.
|
|
|
21
|
|
|
22 #OpTransform
|
|
|
23 #nodative # ID. Commandline option to invoke is --nodative
|
|
|
24 #* # There is no datafile; the transforms are at the end of the entry
|
|
|
25 #Replace [N+]([O-])=O by N(=O)=O
|
|
|
26 #TRANSFORM [N+:1](=O)[O-:2] >> [N:1](=O)=[O:2]
|
|
|
27
|
|
|
28 CompoundFilter
|
|
|
29 L5 # ID
|
|
|
30 HBD<5 HBA1<10 MW<500 logP<5 # definition in terms of other descriptors or properties
|
|
|
31 Lipinski Rule of Five # description
|
|
|
32
|
|
|
33 PatternFP
|
|
|
34 MACCS # ID of this fingerprint type
|
|
|
35 MACCS.txt # File containing the SMARTS patterns
|
|
|
36
|
|
|
37 SmartsDescriptor
|
|
|
38 sbonds
|
|
|
39 *-*
|
|
|
40 Number of single bonds
|
|
|
41
|
|
|
42 SmartsDescriptor
|
|
|
43 dbonds
|
|
|
44 *=*
|
|
|
45 Number of double bonds
|
|
|
46
|
|
|
47 SmartsDescriptor
|
|
|
48 tbonds
|
|
|
49 *#*
|
|
|
50 Number of triple bonds
|
|
|
51
|
|
|
52 SmartsDescriptor
|
|
|
53 abonds
|
|
|
54 *:*
|
|
|
55 Number of aromatic bonds
|
|
|
56
|
|
|
57 SmartsDescriptor
|
|
|
58 bonds
|
|
|
59 *~*
|
|
|
60 Number of bonds\n
|
|
|
61 Add or remove hydrogens to count total or bonds between heavy atoms
|
|
|
62
|
|
|
63 SmartsDescriptor
|
|
|
64 atoms
|
|
|
65 *
|
|
|
66 Number of atoms\n
|
|
|
67 Add or remove hydrogens to count total or heavy atoms
|
