Home
last modified time | relevance | path

Searched refs:aromatic (Results 1 – 25 of 654) sorted by relevance

12345678910>>...27

/dports/science/p5-Chemistry-Ring/Chemistry-Ring-0.20/t/rings2/
H A Dcubane.ring3 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)
H A Dcubane_sssr.ring3 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)
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Ring-0.19/t/rings2/
H A Dcubane.ring3 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)
H A Dcubane_sssr.ring3 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)
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-File-SMILES-0.44/t/
H A Doptions.t26 # 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);
/dports/science/p5-Chemistry-File-SMILES/Chemistry-File-SMILES-0.47/t/
H A Doptions.t26 # 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);
/dports/science/rdkit/rdkit-Release_2021_03_5/Data/MolStandardize/
H A DtautomerTransforms.in10 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…
/dports/science/nwchem-data/nwchem-7.0.2-release/src/data/amber_q/
H A Dions.par90 # 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
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/data/amber_q/
H A Dions.par90 # 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
/dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/frc_files/
H A Dpcff_templates.dat138 ! 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 …]
/dports/science/gromacs/gromacs-2021.4/share/top/charmm27.ff/
H A Datomtypes.atp5 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 …]
/dports/science/p5-Chemistry-Mol/Chemistry-Mol-0.38/t/
H A DAtom.t35 # aromatic
36 ok( ! $atom->aromatic, 'aromatic default' );
37 $atom->aromatic(1);
38 ok( $atom->aromatic, 'aromatic' );
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Mol-0.35/t/
H A DAtom.t35 # aromatic
36 ok( ! $atom->aromatic, 'aromatic default' );
37 $atom->aromatic(1);
38 ok( $atom->aromatic, 'aromatic' );
/dports/biology/emboss/EMBOSS-6.6.0/doc/programs/master/emboss/apps/inc/
H A Dinforesidue.output13 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
/dports/science/p5-Chemistry-Ring/Chemistry-Ring-0.20/t/
H A Dfind_ring.t31 my $aromatic = $ring->is_aromatic;
33 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
H A Dfind_rings.t36 my $aromatic = $ring->is_aromatic;
38 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
/dports/science/p5-Chemistry-Mol/Chemistry-Mol-0.38/lib/Chemistry/
H A DBond.pm118 sub aromatic { subroutine
121 ($self->{aromatic}) = @_;
124 return $self->{aromatic};
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Ring-0.19/t/
H A Dfind_ring.t31 my $aromatic = $ring->is_aromatic;
33 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
H A Dfind_rings.t36 my $aromatic = $ring->is_aromatic;
38 push @got_rings, "atoms(@atoms); bonds(@bonds); aromatic($aromatic)";
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Mol-0.35/
H A DBond.pm117 sub aromatic { subroutine
120 ($self->{aromatic}) = @_;
123 return $self->{aromatic};
/dports/science/openbabel/openbabel-3.1.1/data/
H A DUFF.prm28 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
/dports/science/p5-Chemistry-Ring/Chemistry-Ring-0.20/t/rings/
H A Dbyciclic.ring4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0)
5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)
H A Dbyciclic_bond.ring4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0)
5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)
/dports/science/p5-PerlMol/PerlMol-0.3500/inc/BUNDLES/Chemistry-Ring-0.19/t/rings/
H A Dbyciclic.ring4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0)
5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)
H A Dbyciclic_bond.ring4 Ring: atoms(a1 a2 a3); bonds(b1 b2 b3); aromatic(0)
5 Ring: atoms(a1 a4 a3); bonds(b5 b4 b3); aromatic(0)

12345678910>>...27