| Previous changeset 24:e8462e1fb27e (2016-05-22) Next changeset 26:b0a28a5fd431 (2017-05-20) |
|
Commit message:
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/confab commit 4a60df09ddf9dfcedad80f7b72a927198da2f755 |
|
removed:
test-data/confab_on_CID3033.sdf |
| b |
| diff -r e8462e1fb27e -r 9d019ccaa0e3 test-data/confab_on_CID3033.sdf --- a/test-data/confab_on_CID3033.sdf Sun May 22 18:43:28 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
| b |
| @@ -1,270 +0,0 @@ -214.7 - OpenBabel06291213403D - - 30 31 0 0 0 0 0 0 0 0999 V2000 - 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0 - -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 - -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0 - 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 - -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 - -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 - -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 - -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 - -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 - -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 - -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 - 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 - -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 - 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 - 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 - 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 - -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 - 1 14 1 0 0 0 0 - 2 15 1 0 0 0 0 - 3 16 1 0 0 0 0 - 3 30 1 0 0 0 0 - 4 16 2 0 0 0 0 - 5 7 1 0 0 0 0 - 5 9 1 0 0 0 0 - 5 22 1 0 0 0 0 - 6 7 1 0 0 0 0 - 6 8 1 0 0 0 0 - 6 10 2 0 0 0 0 - 7 11 2 0 0 0 0 - 8 16 1 0 0 0 0 - 8 20 1 0 0 0 0 - 8 21 1 0 0 0 0 - 9 14 2 0 0 0 0 - 9 15 1 0 0 0 0 - 10 12 1 0 0 0 0 - 10 23 1 0 0 0 0 - 11 13 1 0 0 0 0 - 11 24 1 0 0 0 0 - 12 13 2 0 0 0 0 - 12 25 1 0 0 0 0 - 13 26 1 0 0 0 0 - 14 17 1 0 0 0 0 - 15 18 2 0 0 0 0 - 17 19 2 0 0 0 0 - 17 27 1 0 0 0 0 - 18 19 1 0 0 0 0 - 18 28 1 0 0 0 0 - 19 29 1 0 0 0 0 -M END -> <PUBCHEM_COMPOUND_CID> -3033 - -> <PUBCHEM_CONFORMER_RMSD> -0.6 - -> <PUBCHEM_CONFORMER_DIVERSEORDER> -1 -20 -18 -39 -29 -42 -38 -35 -30 -25 -33 -28 -32 -36 -26 -24 -40 -11 -27 -37 -7 -41 -10 -19 -43 -8 -6 -16 -44 -23 -34 -14 -15 -31 -9 -13 -17 -21 -22 -5 -12 -2 -3 -4 - -> <PUBCHEM_MMFF94_PARTIAL_CHARGES> -28 -1 -0.18 -10 -0.15 -11 -0.15 -12 -0.15 -13 -0.15 -14 0.18 -15 0.18 -16 0.66 -17 -0.15 -18 -0.15 -19 -0.15 -2 -0.18 -22 0.4 -23 0.15 -24 0.15 -25 0.15 -26 0.15 -27 0.15 -28 0.15 -29 0.15 -3 -0.65 -30 0.5 -4 -0.57 -5 -0.6 -6 -0.14 -7 0.1 -8 0.2 -9 0.1 - -> <PUBCHEM_EFFECTIVE_ROTOR_COUNT> -4 - -> <PUBCHEM_PHARMACOPHORE_FEATURES> -7 -1 3 acceptor -1 4 acceptor -1 5 cation -1 5 donor -3 3 4 16 anion -6 6 7 10 11 12 13 rings -6 9 14 15 17 18 19 rings - -> <PUBCHEM_HEAVY_ATOM_COUNT> -19 - -> <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> -00000BD900000001 - -> <PUBCHEM_MMFF94_ENERGY> -65.6362 - -> <PUBCHEM_FEATURE_SELFOVERLAP> -35.578 - -> <PUBCHEM_SHAPE_FINGERPRINT> -10366900 7 17386020514759110480 -114674 6 16903282898360328323 -11578080 2 17913245089295617604 -11582403 64 14544541357940910356 -11640471 11 18127963303313961600 -12236239 1 18272088352834916308 -12363563 72 18042978579496277287 -12553582 1 18190740839094073615 -12596599 1 18201439237582433270 -12788726 201 18410285909464206003 -13032168 30 18201440238019390274 -13140716 1 18187086113919468457 -13538477 17 18339642338307470464 -13583140 156 17241914119188522922 -13764800 53 17895191172601517065 -13965767 371 17259888045752176376 -14115302 16 18342181093776810149 -14787075 74 17907866106787333628 -15279307 12 18198622322777022915 -15375462 189 18270674264943931347 -15669948 3 18336550511731321249 -16752209 62 18336841852664817743 -16945 1 18188484791351783177 -19433438 48 18059583550169763352 -200 152 18130792217719576158 -20645476 183 18270115859187436189 -20905425 154 17970632883131290416 -21452121 199 18046637711133085653 -21639500 275 16988270998321974524 -22112679 90 18342446063036096292 -23419403 2 17835564502519425292 -23493267 7 18115023138028600728 -23526113 38 16660924516543134566 -23557571 272 17821721762863303772 -23559900 14 17896315990920094510 -23598288 3 18411412925846384519 -23598291 2 18059009613384180254 -238 59 16343141308025475526 -4340502 62 17273677940604857177 -6049 1 17240202131864233360 -6992083 37 18058168521433072460 -7615 1 18201433675414973908 -77492 1 18272651289913926852 -81228 2 17968373550240022809 -9709674 26 17896035610527288590 - -> <PUBCHEM_SHAPE_MULTIPOLES> -378.03 -7.01 -2.75 -1.77 -0.78 -1.58 -0.3 -0.41 -1.94 --1.08 -1.9 --8.69 -11.04 -2.58 - -> <PUBCHEM_SHAPE_SELFOVERLAP> -790.335 - -> <PUBCHEM_SHAPE_VOLUME> -214.7 - -> <PUBCHEM_COORDINATE_TYPE> -2 -5 -255 - -$$$$ |