Post
by chemcrack » Fri Jun 25, 2010 6:12 am
I am not sure how to do that. Could you please elaborate.
I am pasting the input file for your reference. (as its not getting attached !!)
please bear with me for the long text..
thanks
sangeetha.
%
% molecular properties of user.sdf
% this file contains molecular descriptors computed by JOELib2 and the CDK
%
% authors: Georg Hinselmann, Nikolas Fechner
% University of Tuebingen, Germany
%
%
@RELATION 'molecule'
@ATTRIBUTE joelib2.feature.types.count.NumberOfAtoms NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfB NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfBr NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfC NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfCl NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfF NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfHal NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfI NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfN NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfO NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfP NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfS NUMERIC
@ATTRIBUTE joelib2.feature.types.FractionRotatableBonds NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NumberOfBonds NUMERIC
@ATTRIBUTE joelib2.feature.types.count.HeavyBonds NUMERIC
@ATTRIBUTE joelib2.feature.types.count.AromaticBonds NUMERIC
@ATTRIBUTE joelib2.feature.types.MolecularWeight NUMERIC
@ATTRIBUTE joelib2.feature.types.count.HeteroCycles NUMERIC
@ATTRIBUTE joelib2.feature.types.KierShape1 NUMERIC
@ATTRIBUTE joelib2.feature.types.KierShape2 NUMERIC
@ATTRIBUTE joelib2.feature.types.KierShape3 NUMERIC
@ATTRIBUTE WTPT-1 NUMERIC
@ATTRIBUTE WTPT-2 NUMERIC
@ATTRIBUTE WTPT-3 NUMERIC
@ATTRIBUTE WTPT-4 NUMERIC
@ATTRIBUTE WTPT-5 NUMERIC
@ATTRIBUTE joelib2.feature.types.TopologicalDiameter NUMERIC
@ATTRIBUTE joelib2.feature.types.GraphShapeCoefficient NUMERIC
@ATTRIBUTE chi0vC NUMERIC
@ATTRIBUTE chi1vC NUMERIC
@ATTRIBUTE Zagreb NUMERIC
@ATTRIBUTE SCH-3 NUMERIC
@ATTRIBUTE SCH-4 NUMERIC
@ATTRIBUTE SCH-5 NUMERIC
@ATTRIBUTE SCH-6 NUMERIC
@ATTRIBUTE VCH-3 NUMERIC
@ATTRIBUTE VCH-4 NUMERIC
@ATTRIBUTE VCH-5 NUMERIC
@ATTRIBUTE VCH-6 NUMERIC
@ATTRIBUTE SC-3 NUMERIC
@ATTRIBUTE SC-4 NUMERIC
@ATTRIBUTE SC-5 NUMERIC
@ATTRIBUTE SC-6 NUMERIC
@ATTRIBUTE VC-3 NUMERIC
@ATTRIBUTE VC-4 NUMERIC
@ATTRIBUTE VC-5 NUMERIC
@ATTRIBUTE VC-6 NUMERIC
@ATTRIBUTE SP-0 NUMERIC
@ATTRIBUTE SP-1 NUMERIC
@ATTRIBUTE SP-2 NUMERIC
@ATTRIBUTE SP-3 NUMERIC
@ATTRIBUTE SP-4 NUMERIC
@ATTRIBUTE SP-5 NUMERIC
@ATTRIBUTE SP-6 NUMERIC
@ATTRIBUTE SP-7 NUMERIC
@ATTRIBUTE VP-8 NUMERIC
@ATTRIBUTE VP-9 NUMERIC
@ATTRIBUTE VP-10 NUMERIC
@ATTRIBUTE VP-11 NUMERIC
@ATTRIBUTE VP-12 NUMERIC
@ATTRIBUTE VP-13 NUMERIC
@ATTRIBUTE VP-14 NUMERIC
@ATTRIBUTE VP-15 NUMERIC
@ATTRIBUTE SPC-4 NUMERIC
@ATTRIBUTE SPC-5 NUMERIC
@ATTRIBUTE SPC-6 NUMERIC
@ATTRIBUTE VPC-4 NUMERIC
@ATTRIBUTE VPC-5 NUMERIC
@ATTRIBUTE VPC-6 NUMERIC
@ATTRIBUTE WPATH NUMERIC
@ATTRIBUTE WPOL NUMERIC
@ATTRIBUTE chi0C NUMERIC
@ATTRIBUTE chi1C NUMERIC
@ATTRIBUTE ECCEN NUMERIC
@ATTRIBUTE nAtomLAC NUMERIC
@ATTRIBUTE nAtomLC NUMERIC
@ATTRIBUTE nAtomP NUMERIC
@ATTRIBUTE ATSc1 NUMERIC
@ATTRIBUTE ATSc2 NUMERIC
@ATTRIBUTE ATSc3 NUMERIC
@ATTRIBUTE ATSc4 NUMERIC
@ATTRIBUTE ATSc5 NUMERIC
@ATTRIBUTE ATSm1 NUMERIC
@ATTRIBUTE ATSm2 NUMERIC
@ATTRIBUTE ATSm3 NUMERIC
@ATTRIBUTE ATSm4 NUMERIC
@ATTRIBUTE ATSm5 NUMERIC
@ATTRIBUTE bpol NUMERIC
@ATTRIBUTE apol NUMERIC
@ATTRIBUTE GRAV-1 NUMERIC
@ATTRIBUTE GRAV-2 NUMERIC
@ATTRIBUTE GRAV-3 NUMERIC
@ATTRIBUTE GRAVH-1 NUMERIC
@ATTRIBUTE GRAVH-2 NUMERIC
@ATTRIBUTE GRAVH-3 NUMERIC
@ATTRIBUTE GRAV-4 NUMERIC
@ATTRIBUTE GRAV-5 NUMERIC
@ATTRIBUTE GRAV-6 NUMERIC
@ATTRIBUTE LOBMAX NUMERIC
@ATTRIBUTE LOBMIN NUMERIC
@ATTRIBUTE MOMI-X NUMERIC
@ATTRIBUTE MOMI-Y NUMERIC
@ATTRIBUTE MOMI-Z NUMERIC
@ATTRIBUTE MOMI-XY NUMERIC
@ATTRIBUTE MOMI-XZ NUMERIC
@ATTRIBUTE MOMI-YZ NUMERIC
@ATTRIBUTE MOMI-R NUMERIC
@ATTRIBUTE joelib2.feature.types.GeometricalDiameter NUMERIC
@ATTRIBUTE joelib2.feature.types.GeometricalRadius NUMERIC
@ATTRIBUTE Wlambda1.unity NUMERIC
@ATTRIBUTE Wlambda2.unity NUMERIC
@ATTRIBUTE Wlambda3.unity NUMERIC
@ATTRIBUTE Wnu1.unity NUMERIC
@ATTRIBUTE Wnu2.unity NUMERIC
@ATTRIBUTE Wgamma1.unity NUMERIC
@ATTRIBUTE Wgamma2.unity NUMERIC
@ATTRIBUTE Wgamma3.unity NUMERIC
@ATTRIBUTE Weta1.unity NUMERIC
@ATTRIBUTE Weta2.unity NUMERIC
@ATTRIBUTE Weta3.unity NUMERIC
@ATTRIBUTE WT.unity NUMERIC
@ATTRIBUTE WA.unity NUMERIC
@ATTRIBUTE WV.unity NUMERIC
@ATTRIBUTE WK.unity NUMERIC
@ATTRIBUTE WG.unity NUMERIC
@ATTRIBUTE WD.unity NUMERIC
@ATTRIBUTE joelib2.feature.types.count.HBA1 NUMERIC
@ATTRIBUTE joelib2.feature.types.count.HBA2 NUMERIC
@ATTRIBUTE joelib2.feature.types.count.HBD1 NUMERIC
@ATTRIBUTE joelib2.feature.types.count.HBD2 NUMERIC
@ATTRIBUTE joelib2.feature.types.count.AcidicGroups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.BasicGroups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.HydrophobicGroups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.AliphaticOHGroups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.AromaticOHGroups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.NO2Groups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.OSOGroups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.SO2Groups NUMERIC
@ATTRIBUTE joelib2.feature.types.count.SOGroups NUMERIC
@ATTRIBUTE joelib2.feature.types.MolarRefractivity NUMERIC
@ATTRIBUTE joelib2.feature.types.LogP NUMERIC
@ATTRIBUTE joelib2.feature.types.PolarSurfaceArea NUMERIC
@ATTRIBUTE joelib2.feature.types.GlobalTopologicalChargeIndex NUMERIC
@ATTRIBUTE PPSA-1 NUMERIC
@ATTRIBUTE PPSA-2 NUMERIC
@ATTRIBUTE PPSA-3 NUMERIC
@ATTRIBUTE PNSA-1 NUMERIC
@ATTRIBUTE PNSA-2 NUMERIC
@ATTRIBUTE PNSA-3 NUMERIC
@ATTRIBUTE DPSA-1 NUMERIC
@ATTRIBUTE DPSA-2 NUMERIC
@ATTRIBUTE DPSA-3 NUMERIC
@ATTRIBUTE FPSA-1 NUMERIC
@ATTRIBUTE FPSA-2 NUMERIC
@ATTRIBUTE FPSA-3 NUMERIC
@ATTRIBUTE FNSA-1 NUMERIC
@ATTRIBUTE FNSA-2 NUMERIC
@ATTRIBUTE FNSA-3 NUMERIC
@ATTRIBUTE WPSA-1 NUMERIC
@ATTRIBUTE WPSA-2 NUMERIC
@ATTRIBUTE WPSA-3 NUMERIC
@ATTRIBUTE WNSA-1 NUMERIC
@ATTRIBUTE WNSA-2 NUMERIC
@ATTRIBUTE WNSA-3 NUMERIC
@ATTRIBUTE RPCG NUMERIC
@ATTRIBUTE RNCG NUMERIC
@ATTRIBUTE RPCS NUMERIC
@ATTRIBUTE RNCS NUMERIC
@ATTRIBUTE THSA NUMERIC
@ATTRIBUTE TPSA NUMERIC
@ATTRIBUTE RHSA NUMERIC
@ATTRIBUTE RPSA NUMERIC
@ATTRIBUTE XLogP NUMERIC
@ATTRIBUTE LipinksiFailures NUMERIC
@ATTRIBUTE KI NUMERIC
@DATA
% NAME OF MOLECULE 1: 44199335
44.0, 0.0, 0.0, 15.0, 0.0, 0.0, 0.0, 0.0, 1.0, 6.0, 0.0, 0.0, 0.2174, 45.0, 23.0, 0.0, 312.342, 1.0, 18.3403, 6.8571, 2.922, 43.3222, 1.9692, 17.9281, 14.8864, 3.0417, 12.0, 11.0, 9.4223, 5.5908, 139.0, 0.0, 0.0, 0.0589, 0.3885, 0.0, 0.0, 0.0361, 0.1994, 2.2082, 0.2033, 1.5001, 0.4448, 1.146, 0.1006, 0.5297, 0.1384, 16.5436, 10.2857, 9.6801, 8.2726, 7.2839, 4.9582, 2.6106, 1.7283, 12.5276, 7.5207, 6.2826, 5.0096, 3.672, 2.3118, 1.1798, 0.7019, 6.2715, 11.9929, 16.8764, 2.8822, 4.3564, 5.1734, 920.0, 43.0, 9.8365, 6.0074, 330.0, 10.0, 45.0, 3.0, 1.1974, -0.6576, 0.0027, -0.0407, 0.146, 27.1688, 27.3805, 43.6461, 56.8724, 63.7556, 27.7198, 47.6482, 1737.9365, 41.6886, 12.023, 2004.6114, 44.7729, 12.6089, 4320.3114, 65.7291, 16.2869, 2.071, 1.9596, 3264.7591, 3129.1874, 832.4512, 1.0433, 3.9219, 3.759, 6.4, 12.6475, 0.9721, 1.4198, 2.0378, 10.8917, 0.0989, 0.142, ?, ?, ?, 0.4315, 0.3879, 0.4619, 14.3494, 40.5529, 86.4153, 0.3193, ?, 1.2813, 28.0, 7.0, 4.0, 5.0, 1.0, 0.0, 0.0, 3.0, 0.0, 0.0, 0.0, 0.0, 0.0, 97.8635, 1.6469, 129.92, 2.0061, 452.0649, 1189.1524, 40.2413, 152.5738, -401.344, -43.4179, 299.4911, 1590.4964, 83.6593, 0.7477, 1.9667, 0.0666, 0.2523, -0.6638, -0.0718, 273.336, 719.0076, 24.3315, 92.2521, -242.6682, -26.2522, 0.1085, 0.1504, 0.0205, 4.747, 354.1158, 250.523, 0.5857, 0.4143, 0.306, 0.0, ?