Mercurial > repos > bgruening > split_file_to_collection
diff test-data/mol_0.sdf @ 4:0850f2dfba13 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 872590086696cfbc248519507ecb9063926297ad"
| author | bgruening |
|---|---|
| date | Wed, 09 Oct 2019 07:34:49 -0400 |
| parents | d150ac3d853d |
| children |
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--- a/test-data/mol_0.sdf Tue Sep 10 12:31:15 2019 -0400 +++ b/test-data/mol_0.sdf Wed Oct 09 07:34:49 2019 -0400 @@ -163,188 +163,3 @@ 10 $$$$ -2244 - OpenBabel09021316243D - - 21 21 0 0 0 0 0 0 0 0999 V2000 - 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 1 12 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 21 1 0 0 0 0 - 3 11 2 0 0 0 0 - 4 12 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 11 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 19 1 0 0 0 0 - 13 20 1 0 0 0 0 -M END -> <PUBCHEM_COMPOUND_CID> -2244 - -> <PUBCHEM_CONFORMER_RMSD> -0.6 - -> <PUBCHEM_CONFORMER_DIVERSEORDER> -1 -11 -10 -3 -15 -17 -13 -5 -16 -7 -14 -9 -8 -4 -18 -6 -12 -2 - -> <PUBCHEM_MMFF94_PARTIAL_CHARGES> -18 -1 -0.23 -10 -0.15 -11 0.63 -12 0.66 -13 0.06 -14 0.15 -15 0.15 -16 0.15 -17 0.15 -2 -0.65 -21 0.5 -3 -0.57 -4 -0.57 -5 0.08 -6 0.09 -7 -0.15 -8 -0.15 -9 -0.15 - -> <PUBCHEM_EFFECTIVE_ROTOR_COUNT> -3 - -> <PUBCHEM_PHARMACOPHORE_FEATURES> -5 -1 2 acceptor -1 3 acceptor -1 4 acceptor -3 2 3 11 anion -6 5 6 7 8 9 10 rings - -> <PUBCHEM_HEAVY_ATOM_COUNT> -13 - -> <PUBCHEM_ATOM_DEF_STEREO_COUNT> -0 - -> <PUBCHEM_ATOM_UDEF_STEREO_COUNT> -0 - -> <PUBCHEM_BOND_DEF_STEREO_COUNT> -0 - -> <PUBCHEM_BOND_UDEF_STEREO_COUNT> -0 - -> <PUBCHEM_ISOTOPIC_ATOM_COUNT> -0 - -> <PUBCHEM_COMPONENT_COUNT> -1 - -> <PUBCHEM_CACTVS_TAUTO_COUNT> -1 - -> <PUBCHEM_CONFORMER_ID> -000008C400000001 - -> <PUBCHEM_COORDINATE_TYPE> -2 -5 -10 - -$$$$ - - - 21 21 0 0 0 0 0 0 0 0999 V2000 - 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 - -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 5 1 0 0 0 0 - 1 12 1 0 0 0 0 - 2 11 1 0 0 0 0 - 2 21 1 0 0 0 0 - 3 11 2 0 0 0 0 - 4 12 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 2 0 0 0 0 - 6 8 2 0 0 0 0 - 6 11 1 0 0 0 0 - 7 9 1 0 0 0 0 - 7 14 1 0 0 0 0 - 8 10 1 0 0 0 0 - 8 15 1 0 0 0 0 - 9 10 2 0 0 0 0 - 9 16 1 0 0 0 0 - 10 17 1 0 0 0 0 - 12 13 1 0 0 0 0 - 13 18 1 0 0 0 0 - 13 19 1 0 0 0 0 - 13 20 1 0 0 0 0 -M END -$$$$