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view site_substructures.smarts @ 4:bbbf5fb356dd draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 4d0bfcf37bfbedafc7ff0672dfe452766ca8a606"
author bgruening
date Wed, 17 Feb 2021 12:59:24 +0000
parents 0f3e5c69251e
children
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*Azide	[N+0:1]=[N+:2]=[N+0:3]-[H]	2	4.65	0.07071067811865513
Nitro	[C,c,N,n,O,o:1]-[NX3:2](=[O:3])-[O:4]-[H]	3	-1000.0	0
AmidineGuanidine1	[N:1]-[C:2](-[N:3])=[NX2:4]-[H:5]	3	12.025333333333334	1.5941046150769165
AmidineGuanidine2	[C:1](-[N:2])=[NX2+0:3]	2	10.035538461538462	2.1312826469414716
Sulfate	[SX4:1](=[O:2])(=[O:3])([O:4]-[C,c,N,n:5])-[OX2:6]-[H]	5	-2.36	1.3048043093561141
Sulfonate	[SX4:1](=[O:2])(=[O:3])(-[C,c,N,n:4])-[OX2:5]-[H]	4	-1.8184615384615386	1.4086213481855594
Sulfinic_acid	[SX3:1](=[O:2])-[O:3]-[H]	2	1.7933333333333332	0.4372070447739835
Phenyl_carboxyl	[c,n,o:1]-[C:2](=[O:3])-[O:4]-[H]	3	3.463441968255319	1.2518054407928614
Carboxyl	[C:1](=[O:2])-[O:3]-[H]	2	3.456652971502591	1.2871420886834017
Thioic_acid	[C,c,N,n:1](=[O,S:2])-[SX2,OX2:3]-[H]	2	0.678267	1.497048763660801
Phenyl_Thiol	[c,n:1]-[SX2:2]-[H]	1	4.978235294117647	2.6137000480499806
Thiol	[C,N:1]-[SX2:2]-[H]	1	9.12448275862069	1.3317968158171463
Phosphate	[PX4:1](=[O:2])(-[OX2:3]-[H])(-[O+0:4])-[OX2:5]-[H]	2	2.4182608695652172	1.1091177991945305	5	6.5055	0.9512787792174668
Phosphonate	[PX4:1](=[O:2])(-[OX2:3]-[H])(-[C,c,N,n:4])-[OX2:5]-[H]	2	1.8835714285714287	0.5925999820080644	5	7.247254901960784	0.8511476450801531
Phenol	[c,n,o:1]-[O:2]-[H]	1	7.065359866910526	3.277356122295936
Peroxide1	[O:1]([$(C=O),$(C[Cl]),$(CF),$(C[Br]),$(CC#N):2])-[O:3]-[H]	2	8.738888888888889	0.7562592839596507
Peroxide2	[C:1]-[O:2]-[O:3]-[H]	2	11.978235294117647	0.8697645895163075
O=C-C=C-OH	[O:1]=[C;R:2]-[C;R:3]=[C;R:4]-[O:5]-[H]	4	3.554	0.803339458581667
Vinyl_alcohol	[C:1]=[C:2]-[O:3]-[H]	2	8.871850714285713	1.660200255394124
Alcohol	[C:1]-[O:2]-[H]	1	14.780384615384616	2.546464970533435
N-hydroxyamide	[C:1](=[O:2])-[N:3]-[O:4]-[H]	3	9.301904761904762	1.2181897185891002
*Ringed_imide1	[O,S:1]=[C;R:2]([$([#8]),$([#7]),$([#16]),$([#6][Cl]),$([#6]F),$([#6][Br]):3])-[N;R:4]([C;R:5]=[O,S:6])-[H]	3	6.4525	0.5555627777308341
*Ringed_imide2	[O,S:1]=[C;R:2]-[N;R:3]([C;R:4]=[O,S:5])-[H]	2	8.681666666666667	1.8657779975741713
*Imide	[F,Cl,Br,S,s,P,p:1][#6:2][CX3:3](=[O,S:4])-[NX3+0:5]([CX3:6]=[O,S:7])-[H]	4	2.466666666666667	1.4843629385474877
*Imide2	[O,S:1]=[CX3:2]-[NX3+0:3]([CX3:4]=[O,S:5])-[H]	2	10.23	1.1198214143335534
*Amide_electronegative	[C:1](=[O:2])-[N:3](-[Br,Cl,I,F,S,O,N,P:4])-[H]	2	3.4896	2.688124315081677
*Amide	[C:1](=[O:2])-[N:3]-[H]	2	12.00611111111111	4.512491341218857
*Sulfonamide	[SX4:1](=[O:2])(=[O:3])-[NX3+0:4]-[H]	3	7.9160326086956525	1.9842121316708763
Anilines_primary	[c:1]-[NX3+0:2]([H:3])[H:4]	1	3.899298673194805	2.068768503987161
Anilines_secondary	[c:1]-[NX3+0:2]([H:3])[!H:4]	1	4.335408163265306	2.1768842022330843
Anilines_tertiary	[c:1]-[NX3+0:2]([!H:3])[!H:4]	1	4.16690685045614	2.005865735782679
Aromatic_nitrogen_unprotonated	[n+0&H0:1]	0	4.3535441240733945	2.0714072661859584
Amines_primary_secondary_tertiary	[C:1]-[NX3+0:2]	1	8.159107682388349	2.5183597445318147
Phosphinic_acid	[PX4:1](=[O:2])(-[C,c,N,n,F,Cl,Br,I:3])(-[C,c,N,n,F,Cl,Br,I:4])-[OX2:5]-[H]	4	2.9745	0.6867886750744557
Phosphate_diester	[PX4:1](=[O:2])(-[OX2:3]-[C,c,N,n,F,Cl,Br,I:4])(-[O+0:5]-[C,c,N,n,F,Cl,Br,I:4])-[OX2:6]-[H]	6	2.7280434782608696	2.5437448856908316
Phosphonate_ester	[PX4:1](=[O:2])(-[OX2:3]-[C,c,N,n,F,Cl,Br,I:4])(-[C,c,N,n,F,Cl,Br,I:5])-[OX2:6]-[H]	5	2.0868	0.4503028610465036
Primary_hydroxyl_amine	[C,c:1]-[O:2]-[NH2:3]	2	4.035714285714286	0.8463816543155368
*Indole_pyrrole	[c;R:1]1[c;R:2][c;R:3][c;R:4][n;R:5]1[H]	4	14.52875	4.06702491591416
*Aromatic_nitrogen_protonated	[n:1]-[H]	0	7.17	2.94602395490212