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changeset 23:635b76a9bd7a draft

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planemo upload commit 6f56159bc3cd5339f88517f6822240410bc9e4dd-dirty
author pablocarb
date Fri, 05 Jul 2019 06:26:22 -0400
parents 638dcd2d93bc
children 8f42eba7e2eb
files out.csv reaction.csv toolSelenzyme.py
diffstat 3 files changed, 123 insertions(+), 16 deletions(-) [+]
line wrap: on
line diff
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/out.csv	Fri Jul 05 06:26:22 2019 -0400
@@ -0,0 +1,101 @@
+smarts,Seq. ID,Score,Organism Source,Description
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P00509,98.9,Escherichia coli (strain K12) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P58661,90.7,Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q53IZ1,89.9,Pseudomonas sp. ,Bifunctional aspartate aminotransferase and L-aspartate beta-decarboxylase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P44425,88.7,Haemophilus influenzae (strain ATCC 51907 / DSM 11121 / KW20 / Rd) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q3IED5,88.7,Pseudoalteromonas haloplanktis (strain TAC 125) ,AspC protein
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q06191,86.7,Rhizobium meliloti ,Aspartate aminotransferase B
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P52069,86.7,Methylobacterium extorquens PE=3 SV=1,Putative aspartate aminotransferase (Fragment)
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q9X0Y2,84.9,Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q59228,84.7,Geobacillus stearothermophilus ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q60013,84.7,Streptomyces virginiae ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q1RGV0,84.7,Rickettsia bellii (strain RML369-C) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q54SF7,84.7,Dictyostelium discoideum ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q55F21,84.7,Dictyostelium discoideum ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,O67781,84.7,Aquifex aeolicus (strain VF5) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,O33822,84.7,Thermus aquaticus ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q55128,83.7,Synechocystis sp. (strain PCC 6803 / Kazusa) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q58097,82.9,Methanocaldococcus jannaschii (strain ATCC 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) ,Probable aspartate aminotransferase 2
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,O58489,82.7,Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 / NBRC 100139 / OT-3) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q60317,82.7,Methanocaldococcus jannaschii (strain ATCC 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) ,Probable aspartate aminotransferase 1
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q58369,82.7,Methanocaldococcus jannaschii (strain ATCC 43067 / DSM 2661 / JAL-1 / JCM 10045 / NBRC 100440) ,Uncharacterized aminotransferase MJ0959
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P36692,82.7,Streptomyces griseus ,Probable aspartate aminotransferase (Fragment)
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P14909,81.9,Sulfolobus solfataricus (strain ATCC 35092 / DSM 1617 / JCM 11322 / P2) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,O07587,81.7,Bacillus subtilis (strain 168) ,Putative aspartate aminotransferase YhdR
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q972A2,81.7,Sulfolobus tokodaii (strain DSM 16993 / JCM 10545 / NBRC 100140 / 7) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q4J8X2,81.7,Sulfolobus acidocaldarius (strain ATCC 33909 / DSM 639 / JCM 8929 / NBRC 15157 / NCIMB 11770) ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P39643,81.7,Bacillus subtilis (strain 168) ,Probable aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,O42652,78.7,Schizosaccharomyces pombe (strain 972 / ATCC 24843) ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P85951,76.9,Pseudotsuga menziesii PE=1 SV=1,Aspartate aminotransferase 2 (Fragments)
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q5F4K8,75.9,Pinus pinaster ,Aspartate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q22067,75.7,Caenorhabditis elegans ,Probable aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,E9L7A5,70.9,Petunia hybrida PE=1 SV=1,Bifunctional aspartate aminotransferase and glutamate/aspartate-prephenate aminotransferase
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P46643,70.9,Arabidopsis thaliana ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P46644,70.9,Arabidopsis thaliana ,Aspartate aminotransferase 3; chloroplastic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P46248,70.9,Arabidopsis thaliana ,Aspartate aminotransferase; chloroplastic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P28011,69.8,Medicago sativa ,Aspartate aminotransferase 1
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P26563,69.8,Lupinus angustifolius PE=2 SV=1,Aspartate aminotransferase P2; mitochondrial (Fragment)
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P85310,68.9,Catharanthus roseus PE=1 SV=1,Aspartate aminotransferase; mitochondrial (Fragments)
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P37833,68.8,Oryza sativa subsp. japonica ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q28F67,66.8,Xenopus tropicalis ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P08906,64.9,Equus caballus ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P12345,64.9,Oryctolagus cuniculus ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P00506,64.9,Sus scrofa ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P12344,62.9,Bos taurus ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P33097,62.9,Bos taurus ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P13221,61.9,Rattus norvegicus ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P00507,61.9,Rattus norvegicus ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P17174,60.9,Homo sapiens ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,P05202,60.9,Mus musculus ,Aspartate aminotransferase; mitochondrial
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q4R5L1,60.8,Macaca fascicularis ,Aspartate aminotransferase; cytoplasmic
+O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O,Q5REB0,60.8,Pongo abelii ,Aspartate aminotransferase; mitochondrial
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P31125,98.9,Escherichia coli (strain K12) ,Probable amino-acid metabolite efflux pump
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P0AEM9,98.9,Escherichia coli (strain K12) ,Cystine-binding periplasmic protein
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P0AFT2,98.9,Escherichia coli (strain K12) ,Inner membrane amino-acid ABC transporter permease protein YecS
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P29018,98.9,Escherichia coli (strain K12) ,ATP-binding/permease protein CydD
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P38101,98.9,Escherichia coli (strain K12) ,Cysteine/O-acetylserine efflux protein
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P37774,98.7,Escherichia coli (strain K12) ,Uncharacterized amino-acid ABC transporter ATP-binding protein YecC
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P77529,98.7,Escherichia coli (strain K12) ,Uncharacterized symporter YdjN
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P23886,98.7,Escherichia coli (strain K12) ,ATP-binding/permease protein CydC
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P0A6B7,82.827,Escherichia coli (strain K12) ,Cysteine desulfurase IscS
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P77444,82.827,Escherichia coli (strain K12) ,Cysteine desulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q42400,70.9,Arabidopsis thaliana ,Amino acid permease 1
+NC(CS)C(=O)O>>NC(CS)C(=O)O,O34874,65.627,Bacillus subtilis (strain 168) ,Putative cysteine desulfurase IscS 2
+NC(CS)C(=O)O>>NC(CS)C(=O)O,P25374,61.827,Saccharomyces cerevisiae (strain ATCC 204508 / S288c) ,Cysteine desulfurase; mitochondrial
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q9UV64,59.727,Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q4WPE6,59.627,Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,A2QIK9,59.627,Aspergillus niger (strain CBS 513.88 / FGSC A1513) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,A1CHL0,59.627,Aspergillus clavatus (strain ATCC 1007 / CBS 513.65 / DSM 816 / NCTC 3887 / NRRL 1) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,A1CX75,59.627,Neosartorya fischeri (strain ATCC 1020 / DSM 3700 / FGSC A1164 / NRRL 181) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q0CLW8,59.627,Aspergillus terreus (strain NIH 2624 / FGSC A1156) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,A6SRX6,59.627,Botryotinia fuckeliana (strain B05.10) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B0Y691,59.627,Neosartorya fumigata (strain CEA10 / CBS 144.89 / FGSC A1163) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,A8X493,59.627,Caenorhabditis briggsae ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q21657,59.627,Caenorhabditis elegans ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q2HE65,58.627,Chaetomium globosum (strain ATCC 6205 / CBS 148.51 / DSM 1962 / NBRC 6347 / NRRL 1970) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,A4RK48,58.627,Magnaporthe oryzae (strain 70-15 / ATCC MYA-4617 / FGSC 8958) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q7SE17,58.627,Neurospora crassa (strain ATCC 24698 / 74-OR23-1A / CBS 708.71 / DSM 1257 / FGSC 987) ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q9C5X8,54.827,Arabidopsis thaliana ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q8LGM7,52.727,Solanum lycopersicum ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q655R6,52.727,Oryza sativa subsp. japonica ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,A2VD33,47.727,Danio rerio ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q16GH0,47.627,Aedes aegypti ,Molybdenum cofactor sulfurase 1
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q16P87,47.627,Aedes aegypti ,Molybdenum cofactor sulfurase 2
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q16P90,47.627,Aedes aegypti ,Molybdenum cofactor sulfurase 3
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q9N0E7,46.727,Bos taurus ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B0WSX1,46.627,Culex quinquefasciatus ,Molybdenum cofactor sulfurase 2
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B0WSW8,46.627,Culex quinquefasciatus ,Molybdenum cofactor sulfurase 1
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q7QFL7,46.627,Anopheles gambiae ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q8IU29,45.727,Bombyx mori ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q96EN8,44.827,Homo sapiens ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q9Y697,44.827,Homo sapiens ,Cysteine desulfurase; mitochondrial
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q14CH1,44.727,Mus musculus ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B4M3C9,42.627,Drosophila virilis ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q9VRA2,41.827,Drosophila melanogaster ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B4PYH5,41.627,Drosophila yakuba ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B3NY19,41.627,Drosophila erecta ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B4H0S8,41.627,Drosophila persimilis ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B4L340,40.627,Drosophila mojavensis ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,Q29GM0,40.627,Drosophila pseudoobscura pseudoobscura ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B3MZN7,40.627,Drosophila ananassae ,Molybdenum cofactor sulfurase
+NC(CS)C(=O)O>>NC(CS)C(=O)O,B4JXP7,39.627,Drosophila grimshawi ,Molybdenum cofactor sulfurase
--- a/reaction.csv	Fri Jun 14 12:14:23 2019 -0400
+++ b/reaction.csv	Fri Jul 05 06:26:22 2019 -0400
@@ -1,3 +1,3 @@
 name,smarts
 test,"O=C([O-])CCC(=O)C(=O)[O-].NC(CC(=O)[O-])C(=O)O>>O=C([O-])CC(=O)C(=O)[O-].NC(CCC(=O)[O-])C(=O)O"
-test2,"([#7&v3:1](=[#6&v4:2](-[#8&v2:3]-[#1&v1:4])-[#6&v4:5]1:[#6&v4:6](:[#6&v4:7](:[#6&v4:8](:[#7&+&v4:9](:[#6&v4:10]:1-[#1&v1:11])-[#6&v4:12]1(-[#8&v2:13]-[#6&v4:14](-[#6&v4:15](-[#8&v2:16]-[#15&v5:17])(-[#1&v1:18])-[#1&v1:19])(-[#6&v4:20](-[#8&v2:21]-[#1&v1:22])(-[#6&v4:23]-1(-[#8&v2:24]-[#1&v1:25])-[#1&v1:26])-[#1&v1:27])-[#1&v1:28])-[#1&v1:29])-[#1&v1:30])-[#1&v1:31])-[#1&v1:32])-[#1&v1:33])>>([#7&v3:1](=[#6&v4:2](-[#8&v2:3]-[#1&v1:4])-[#6&v4:5]1-[#6&v4:6](-[#6&v4:7](=[#6&v4:8](-[#7&+0&v3:9](-[#6&v4:10]=1-[#1&v1:11])-[#6&v4:12]1(-[#8&v2:13]-[#6&v4:14](-[#6&v4:15](-[#8&v2:16]-[#15&v5:17])(-[#1&v1:18])-[#1&v1:19])(-[#6&v4:20](-[#8&v2:21]-[#1&v1:22])(-[#6&v4:23]-1(-[#8&v2:24]-[#1&v1:25])-[#1&v1:26])-[#1&v1:27])-[#1&v1:28])-[#1&v1:29])-[#1&v1:30])-[#1&v1:31])(-[#1&v1:32])-[#1&v1])-[#1&v1:33])"
\ No newline at end of file
+test2,"NC(CS)C(=O)O>>NC(CS)C(=O)O"
\ No newline at end of file
--- a/toolSelenzyme.py	Fri Jun 14 12:14:23 2019 -0400
+++ b/toolSelenzyme.py	Fri Jul 05 06:26:22 2019 -0400
@@ -24,25 +24,31 @@
     return parser
 
 # Output columns, to be improved
-columns = ['Seq. ID', 'Score', 'Organism Source', 'Description']
+columns = ['smarts', 'Seq. ID', 'Score', 'Organism Source', 'Description']
 
 if __name__ == "__main__":
     parser = arguments()
     arg = parser.parse_args()
     assert os.path.exists(arg.infile)
-    with open(arg.infile) as handler:
+    header = True
+    with open(arg.infile) as handler, open(arg.outfile, 'w' ) as writer:
+        cw = csv.writer( writer )
         cv = csv.DictReader(handler)
-        row = next(cv)
-        url = arg.server
-        assert 'smarts' in row
-        r = requests.post( os.path.join(url, 'Query') , json={'smarts': row['smarts']} )
-        res = json.loads( r.content.decode('utf-8') )
-        assert res['data'] is not None
-        val = json.loads( res['data'] )
-        assert 'Seq. ID' in val and len(val['Seq. ID'])>0
-        with open(arg.outfile, 'w' ) as writer:
-            cw = csv.writer( writer )
-            cw.writerow( columns )
-            for ix in sorted(val['Seq. ID'], key=lambda z: int(z)):
-                cw.writerow( [val[j][ix] for j in columns] )
+        for row in cv:
+            url = arg.server
+            assert 'smarts' in row
+            smarts = row['smarts']
+            r = requests.post( os.path.join(url, 'Query') , json={'smarts': smarts} )
+            res = json.loads( r.content.decode('utf-8') )
+            try:
+                assert res['data'] is not None
+                val = json.loads( res['data'] )
+                assert 'Seq. ID' in val and len(val['Seq. ID'])>0
+                if header:
+                    cw.writerow( columns )
+                    header = False
+                for ix in sorted(val['Seq. ID'], key=lambda z: int(z)):
+                    cw.writerow( [smarts]+[val[j][ix] for j in columns[1:]] )
+            except:
+                continue