Mercurial > repos > bgruening > split_file_to_collection
diff test-data/3_molecules.sdf @ 2:d150ac3d853d draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/text_processing/split_file_to_collection commit 06ffe450bafa280eee8a4331c9cfc9e1ece7c522"
author | bgruening |
---|---|
date | Wed, 28 Aug 2019 10:55:25 -0400 |
parents | |
children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/3_molecules.sdf Wed Aug 28 10:55:25 2019 -0400 @@ -0,0 +1,350 @@ + + Chemfp + + 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_CONFORMER_ID> +000008C400000001 + +> <PUBCHEM_MMFF94_ENERGY> +39.5952 + +> <PUBCHEM_FEATURE_SELFOVERLAP> +25.432 + +> <PUBCHEM_SHAPE_FINGERPRINT> +1 1 18265615372930943622 +100427 49 16967750034970055351 +12138202 97 18271247217817981012 +12423570 1 16692715976000295083 +12524768 44 16753525617747228747 +12716758 59 18341332292274886536 +13024252 1 17968377969333732145 +14181834 199 17830728755827362645 +14614273 12 18262232214645093005 +15207287 21 17703787037639964108 +15775835 57 18340488876329928641 +16945 1 18271533103414939405 +193761 8 17907860604865584321 +20645476 183 17677348215414174190 +20871998 184 18198632231250704846 +21040471 1 18411412921197846465 +21501502 16 18123463883164380929 +23402539 116 18271795865171824860 +23419403 2 13539898140662769886 +23552423 10 18048876295495619569 +23559900 14 18272369794190581304 +241688 4 16179044415907240795 +257057 1 17478316999871287486 +2748010 2 18339085878070479087 +305870 269 18263645056784260212 +528862 383 18117272558388284091 +53812653 8 18410289211719108569 +7364860 26 17910392788380644719 +81228 2 18050568744116491203 + +> <PUBCHEM_SHAPE_MULTIPOLES> +244.06 +3.86 +2.45 +0.89 +1.95 +1.58 +0.15 +-1.85 +0.38 +-0.61 +-0.02 +0.29 +0.01 +-0.33 + +> <PUBCHEM_SHAPE_SELFOVERLAP> +513.037 + +> <PUBCHEM_SHAPE_VOLUME> +136 + +> <PUBCHEM_COORDINATE_TYPE> +2 +5 +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 + +$$$$ + + + 21 21 0 0 0 0 0 0 0 0999 V2000 + 1.2333 0.5540 0.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6952 -2.7148 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7958 -2.1843 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7813 0.8105 -1.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0857 0.6088 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7927 -0.5515 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7288 1.8464 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1426 -0.4741 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0787 1.9238 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7855 0.7636 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1409 -1.8536 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1094 0.6715 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5305 0.5996 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1851 2.7545 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7247 -1.3605 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5797 2.8872 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8374 0.8238 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7290 1.4184 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2045 0.6969 -0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7105 -0.3659 0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2555 -3.5916 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 11 2 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 2 0 0 0 0 + 6 8 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 14 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 20 1 0 0 0 0 +M END +$$$$