diff options
| author | Andreas Maunz <andreas@maunz.de> | 2012-01-25 17:00:05 +0100 |
|---|---|---|
| committer | Andreas Maunz <andreas@maunz.de> | 2012-01-25 17:00:05 +0100 |
| commit | b4aa15e877fa0403b3235b08e1ed4babb5738a0c (patch) | |
| tree | e9dbba16c1b89e5c2f93be41f56a92d76dd936e0 | |
| parent | 32657d4ed07e89a84146afab35ba7fef1fdf9e21 (diff) | |
Feature Selection: data sets prepared
27 files changed, 4479 insertions, 0 deletions
diff --git a/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_constitutional_inchi.csv b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_constitutional_inchi.csv new file mode 100644 index 0000000..9d2e5a6 --- /dev/null +++ b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_constitutional_inchi.csv @@ -0,0 +1,402 @@ +SMILES,nAtomP,nB,nAtomLC,naAromAtom,nAromBond,ALogP,nRotB,MLogP,XLogP,LipinskiFailures,ALogp2,AMR,nAtomLAC,nHBDon,nAtom,LipinksiFailures +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3,12.0,28.0,11.0,6.0,6.0,-1.78279995918274,16.0,3.66000008583069,9.04199981689453,2.0,3.17837572097778,77.5813980102539,7.0,0.0,66.0, +InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3,2.0,3.0,4.0,0.0,0.0,-0.63620001077652,1.0,1.46000003814697,0.583999991416931,0.0,0.404750436544418,17.9934005737305,0.0,,12.0, 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\ No newline at end of file diff --git a/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv new file mode 100644 index 0000000..9479aa9 --- /dev/null +++ b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_inchi.csv @@ -0,0 +1,402 @@ +SMILES,pTD50 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3, 2.74658538531947 +InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3, 5.72195805859604 +InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2, 5.38516059392693 +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3, 3.06558677255154 +InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3, 5.63028909694773 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\ No newline at end of file diff --git a/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_topological_inchi.csv b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_topological_inchi.csv new file mode 100644 index 0000000..94646e0 --- /dev/null +++ b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_topological_inchi.csv @@ -0,0 +1,402 @@ +SMILES,SCH-4,ATSm3,C1SP3,SCH-5,ATSm4,SCH-6,Zagreb,ATSm5,VP-0,topoShape,VP-1,ATSc1,MDEO-11,SCH-7,VP-2,PetitjeanNumber,ATSc2,Kier1,MDEO-12,MDEN-22,VP-3,ATSc3,Kier2,SP-0,C2SP2,MDEN-23,ATSp1,MDEC-22,VP-4,ATSc4,Kier3,SP-1,C2SP3,ATSp2,MDEC-23,MDEC-44,VP-5,ATSc5,SP-2,MDEC-24,VP-6,SP-3,WPATH,TopoPSA,ATSp3,SP-4,ATSp4,SPC-4,VP-7,SP-5,ATSp5,VC-3,SPC-5,VCH-3,VC-4,SPC-6,SP-6,VC-5,WPOL,SP-7,VCH-4,VC-6,SC-3,VPC-4,MDEO-22,MDEN-11,MDEN-33,MDEC-11,MDEN-12,ECCEN,C3SP2,SC-4,VAdjMat,VCH-5,VPC-5,MDEC-33,MDEC-12,MDEN-13,fragC,C3SP3,SC-5,VCH-6,VPC-6,MDEC-34,MDEC-13,SC-6,VCH-7,MDEC-14,ATSm1,C1SP2,ATSm2,SCH-3 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\ No newline at end of file diff --git a/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_train_inchi.csv b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_train_inchi.csv new file mode 100644 index 0000000..41ba609 --- /dev/null +++ b/5x_cv/fs/Bercu_CPDB_9March2010_mouse_pTD50_train_inchi.csv @@ -0,0 +1,362 @@ +SMILES,pTD50 +InChI%3D1S%2FC24H38O4%2Fc1-5-9-13-19%287-3%2917-27-23%2825%2921-15-11-12-16-22%2821%2924%2826%2928-18-20%288-4%2914-10-6-2%2Fh11-12%2C15-16%2C19-20H%2C5-10%2C13-14%2C17-18H2%2C1-4H3, 2.74658538531947 +InChI%3D1S%2FC2H8N2%2Fc1-3-4-2%2Fh3-4H%2C1-2H3, 5.72195805859604 +InChI%3D1S%2FC6H12N2O%2Fc9-7-8-5-3-1-2-4-6-8%2Fh1-6H2, 5.38516059392693 +InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3, 3.06558677255154 +InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3, 5.63028909694773 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\ No newline at end of file diff --git a/5x_cv/fs/Bercu_CPDB_9March2010_rat_pTD50_topological_inchi.csv b/5x_cv/fs/Bercu_CPDB_9March2010_rat_pTD50_topological_inchi.csv new file mode 100644 index 0000000..ef5ed0d --- /dev/null +++ b/5x_cv/fs/Bercu_CPDB_9March2010_rat_pTD50_topological_inchi.csv @@ -0,0 +1,512 @@ +SMILES,ATSm4,VC-6,WPOL,SP-7,MDEC-13,MDEC-34,topoShape,ATSm5,SC-3,MDEC-14,VPC-4,SC-4,ATSc1,VPC-5,SC-5,ATSc2,ATSp1,VPC-6,SC-6,Kier1,fragC,ATSc3,Kier2,ATSc4,Kier3,ATSc5,MDEO-11,ATSp2,SCH-3,C1SP2,WPATH,MDEO-12,ATSp3,VP-0,MDEN-22,C1SP3,C2SP2,ATSp4,TopoPSA,MDEN-23,MDEC-22,SPC-4,SCH-4,C2SP3,ATSp5,VP-1,MDEC-23,SPC-5,SCH-5,MDEC-44,VP-2,MDEC-24,SPC-6,SCH-6,VP-3,VCH-3,SP-0,VP-4,SCH-7,Zagreb,SP-1,VP-5,PetitjeanNumber,VCH-4,ECCEN,VCH-5,C3SP2,SP-2,VP-6,VCH-6,VAdjMat,C3SP3,SP-3,VP-7,MDEN-11,VC-3,MDEO-22,VCH-7,SP-4,ATSm1,MDEC-11,SP-5,MDEN-33,MDEN-12,VC-4,ATSm2,MDEC-33,MDEC-12,SP-6,MDEN-13,VC-5,ATSm3 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