1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
|
########################################################################
# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
# U.S.A., 1999,2000,2001
# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
# Tuebingen, Germany, 2001,2002,2003,2004,2005
# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
# 2003,2004,2005
#
# This program is free software; you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation version 2 of the License.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
########################################################################
##########
#HUSKOONEN
##########
Entry_Number
#logS_expected
#melting_point
#residue_huuskonen
##########
#WANG
##########
#predicted_logP
#parameter1
#molecule_sum_formula
##########
# MISC
##########
ID
id
SID
Sid
#IC50
##########
# Yoshida
##########
#activity_class
##########
# SOL
##########
#TRUE_CLASS
##########
# HIA
##########
#hia_measured
##########
# NIPS feature selection challenge
##########
true_value
|
