/dports/science/p5-Chemistry-Ring/Chemistry-Ring-0.20/t/rings2/ |
H A D | cubane.ring | 3 Ring: atoms(a1 a4 a3 a2); bonds(b4 b3 b2 b1); aromatic(0) 4 Ring: atoms(a1 a8 a7 a2); bonds(b11 b10 b9 b1); aromatic(0) 5 Ring: atoms(a2 a7 a6 a3); bonds(b9 b8 b7 b2); aromatic(0) 6 Ring: atoms(a3 a6 a5 a4); bonds(b7 b6 b5 b3); aromatic(0) 7 Ring: atoms(a5 a8 a1 a4); bonds(b12 b11 b4 b5); aromatic(0) 8 Ring: atoms(a5 a8 a7 a6); bonds(b12 b10 b8 b6); aromatic(0)
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H A D | cubane_sssr.ring | 3 Ring: atoms(a1 a4 a3 a2); bonds(b4 b3 b2 b1); aromatic(0) 4 Ring: atoms(a2 a7 a6 a3); bonds(b9 b8 b7 b2); aromatic(0) 5 Ring: atoms(a3 a6 a5 a4); bonds(b7 b6 b5 b3); aromatic(0) 6 Ring: atoms(a5 a8 a1 a4); bonds(b12 b11 b4 b5); aromatic(0) 7 Ring: atoms(a5 a8 a7 a6); bonds(b12 b10 b8 b6); aromatic(0)
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Ring-0.19/t/rings2/ |
H A D | cubane.ring | 3 Ring: atoms(a1 a4 a3 a2); bonds(b4 b3 b2 b1); aromatic(0) 4 Ring: atoms(a1 a8 a7 a2); bonds(b11 b10 b9 b1); aromatic(0) 5 Ring: atoms(a2 a7 a6 a3); bonds(b9 b8 b7 b2); aromatic(0) 6 Ring: atoms(a3 a6 a5 a4); bonds(b7 b6 b5 b3); aromatic(0) 7 Ring: atoms(a5 a8 a1 a4); bonds(b12 b11 b4 b5); aromatic(0) 8 Ring: atoms(a5 a8 a7 a6); bonds(b12 b10 b8 b6); aromatic(0)
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H A D | cubane_sssr.ring | 3 Ring: atoms(a1 a4 a3 a2); bonds(b4 b3 b2 b1); aromatic(0) 4 Ring: atoms(a2 a7 a6 a3); bonds(b9 b8 b7 b2); aromatic(0) 5 Ring: atoms(a3 a6 a5 a4); bonds(b7 b6 b5 b3); aromatic(0) 6 Ring: atoms(a5 a8 a1 a4); bonds(b12 b11 b4 b5); aromatic(0) 7 Ring: atoms(a5 a8 a7 a6); bonds(b12 b10 b8 b6); aromatic(0)
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-File-SMILES-0.44/t/ |
H A D | options.t | 26 # aromatic 27 $s_out = $mol->print(format => 'smiles', aromatic => 0); 28 is( $s_out, 'C1=CC=CC=C1C', 'aromatic => 0'); 30 $s_out = $mol->print(format => 'smiles', aromatic => 1); 31 is( $s_out, $s_in, 'aromatic => 1'); 38 $s_out = $mol->print(format => 'smiles', aromatic => 1, auto_number => 1); 43 $s_out = $mol->print(format => 'smiles', aromatic => 1, number => 1);
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/dports/science/p5-Chemistry-File-SMILES/Chemistry-File-SMILES-0.47/t/ |
H A D | options.t | 26 # aromatic 27 $s_out = $mol->print(format => 'smiles', aromatic => 0); 28 is( $s_out, 'C1=CC=CC=C1C', 'aromatic => 0'); 30 $s_out = $mol->print(format => 'smiles', aromatic => 1); 31 is( $s_out, $s_in, 'aromatic => 1'); 38 $s_out = $mol->print(format => 'smiles', aromatic => 1, auto_number => 1); 43 $s_out = $mol->print(format => 'smiles', aromatic => 1, number => 1);
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/dports/science/rdkit/rdkit-Release_2021_03_5/Data/MolStandardize/ |
H A D | tautomerTransforms.in | 10 1,3 aromatic heteroatom H shift f [#7+0!H0]-[#6R1]=[O,#7X2+0] 11 1,3 aromatic heteroatom H shift [O,#7+0;!H0]-[#6R1]=[#7+0X2] 13 1,5 aromatic heteroatom H shift [#7+0,#16,#8;!H0]-[#6,#7]=[#6]-[#6,#7]=[#7+0,#16,#8;H0] 14 1,5 aromatic heteroatom H shift [#7+0,#16,#8,Se,Te;!H0]-[#6,nX2]=[#6,nX2]-[#6,#7X2]=[#7X2+0,S,O,Se… 15 1,5 aromatic heteroatom H shift r [#7+0,S,O,Se,Te;!H0]-[#6,#7X2]=[#6,nX2]-[#6,nX2]=[#7+0,#16,#8,Se,… 16 1,7 aromatic heteroatom H shift f [#7+0,#8,#16,Se,Te;!H0]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6]-[#6,#7… 17 1,7 aromatic heteroatom H shift r [#7+0,S,O,Se,Te,CX4;!H0]-[#6,#7X2]=[#6]-[#6,#7X2]=[#6,#7X2]-[#6,#… 18 1,9 aromatic heteroatom H shift f [#7+0,O;!H0]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#6,#7X2]-[#6,#7X2]=[#… 19 1,11 aromatic heteroatom H shift f [#7+0,O;!H0]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX2]-[#6,nX2]=[#6,nX…
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/amber_q/ |
H A D | ions.par | 90 # 3 = aromatic; 102 # 5 i5 aromatic ring : -1 = not in aromatic ring 104 # 1 = in at least one aromatic ring 105 # 5 = in 5-membered aromatic ring 106 # 6 = in 6-membered aromatic ring 107 # 56 = junction 5 & 6 membered aromatic rings 108 # 66 = junction two 6 membered aromatic rings 109 # 666 = junction three 6 membered aromatic rings
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/amber_q/ |
H A D | ions.par | 90 # 3 = aromatic; 102 # 5 i5 aromatic ring : -1 = not in aromatic ring 104 # 1 = in at least one aromatic ring 105 # 5 = in 5-membered aromatic ring 106 # 6 = in 6-membered aromatic ring 107 # 56 = junction 5 & 6 membered aromatic rings 108 # 66 = junction two 6 membered aromatic rings 109 # 666 = junction three 6 membered aromatic rings
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/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/frc_files/ |
H A D | pcff_templates.dat | 138 ! non aromatic doubly bonded carbon 146 ! non aromatic end doubly bonded carbon 160 ! non aromatic end doubly bonded carbon 171 ! non aromatic end doubly bonded carbon 182 ! non aromatic end doubly bonded carbon 199 ! non aromatic end doubly bonded carbon 216 ! non aromatic end doubly bonded carbon 609 ! sp2 nitrogen in aromatic amines 622 ! sp2 nitrogen in aromatic amines 1244 ! SP2 aromatic in 5 membered ring [all …]
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/dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/ |
H A D | atomtypes.atp | 5 HP 1.00800 ; aromatic H 19 CA 12.01100 ; aromatic C 139 HN3 1.008000 ; Nucleic acid aromatic carbon proton ### For DNA 140 HN3B 1.008000 ; NAD+ aromatic hydrogen ### For DNA 142 HNP 1.008000 ; pure aromatic H ### For DNA 155 CN3 12.011000 ; Nucleic acid aromatic carbon ### For DNA 156 CN3A 12.011000 ; NAD+ aromatic carbon ### For DNA 157 CN3B 12.011000 ; NAD+ aromatic carbon ### For DNA 158 CN3C 12.011000 ; NADH aromatic carbon ### For DNA 173 CNA 12.011000 ; pure aromatic carbon ### For DNA [all …]
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/dports/science/p5-Chemistry-Mol/Chemistry-Mol-0.38/t/ |
H A D | Atom.t | 35 # aromatic 36 ok( ! $atom->aromatic, 'aromatic default' ); 37 $atom->aromatic(1); 38 ok( $atom->aromatic, 'aromatic' );
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Mol-0.35/t/ |
H A D | Atom.t | 35 # aromatic 36 ok( ! $atom->aromatic, 'aromatic default' ); 37 $atom->aromatic(1); 38 ok( $atom->aromatic, 'aromatic' );
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/dports/biology/emboss/EMBOSS-6.6.0/doc/programs/master/emboss/apps/inc/ |
H A D | inforesidue.output | 13 F Phe phenylalanine 0.0 147.1766 aromatic,nonpolar F 15 H His histidine +0.5 137.1411 aromatic,polar H 30 W Trp tryptophan 0.0 186.2132 aromatic,nonpolar W 32 Y Tyr tyrosine 0.0 163.1760 aromatic,nonpolar Y
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/dports/science/p5-Chemistry-Ring/Chemistry-Ring-0.20/t/ |
H A D | find_ring.t | 31 my $aromatic = $ring->is_aromatic; 33 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
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H A D | find_rings.t | 36 my $aromatic = $ring->is_aromatic; 38 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
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/dports/science/p5-Chemistry-Mol/Chemistry-Mol-0.38/lib/Chemistry/ |
H A D | Bond.pm | 118 sub aromatic { subroutine 121 ($self->{aromatic}) = @_; 124 return $self->{aromatic};
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Ring-0.19/t/ |
H A D | find_ring.t | 31 my $aromatic = $ring->is_aromatic; 33 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
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H A D | find_rings.t | 36 my $aromatic = $ring->is_aromatic; 38 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Mol-0.35/ |
H A D | Bond.pm | 117 sub aromatic { subroutine 120 ($self->{aromatic}) = @_; 123 return $self->{aromatic};
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/dports/science/openbabel/openbabel-3.1.1/data/ |
H A D | UFF.prm | 28 atom [C^2] C_2 sp2 non-aromatic C 30 atom [c] C_R aromatic C 31 atom [#6H1D3r5] C_R aromatic C (cyclopentadienyl ring) 33 atom [N^2] N_2 sp2 non-aromatic N 35 atom [n] N_R aromatic N 40 atom [o] O_R aromatic O 53 atom [S^2] S_2 non-aromatic sp2 S 54 atom [s] S_R aromatic S
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/dports/science/p5-Chemistry-Ring/Chemistry-Ring-0.20/t/rings/ |
H A D | byciclic.ring | 4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0) 5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)
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H A D | byciclic_bond.ring | 4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0) 5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)
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/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Ring-0.19/t/rings/ |
H A D | byciclic.ring | 4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0) 5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)
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H A D | byciclic_bond.ring | 4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0) 5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)
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