Mercurial > repos > bgruening > natural_product_likeness

annotate test-data/Score.sdf @ 3:6052dd3fa475 draft default tip

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"planemo upload for repository https://github.com/CS76/NP-Likeness commit 7fb96a3844b4771084f18de2346ed6d5e241d839"
author bgruening
date Sat, 25 Sep 2021 19:08:01 +0000
parents 41e31a198b34
children
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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88 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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97 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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98 0
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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99
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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100 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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101 0
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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102
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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103 > <PUBCHEM_COMPONENT_COUNT>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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104 1
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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106 > <PUBCHEM_CACTVS_TAUTO_COUNT>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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107 5
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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109 > <PUBCHEM_CONFORMER_ID>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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110 00000BDD00000008
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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112 > <PUBCHEM_MMFF94_ENERGY>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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113 44.6858
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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115 > <PUBCHEM_FEATURE_SELFOVERLAP>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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116 20.297
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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118 > <PUBCHEM_SHAPE_FINGERPRINT>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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121 > <PUBCHEM_SHAPE_MULTIPOLES>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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122 341.858.381.91.10.020-1.151.94-0.010-0.39-4.150.010
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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124 > <PUBCHEM_SHAPE_SELFOVERLAP>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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125 722.787
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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127 > <PUBCHEM_SHAPE_VOLUME>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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128 193
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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130 > <PUBCHEM_COORDINATE_TYPE>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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131 25255
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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133 > <NATURAL_PRODUCT_LIKENESS_SCORE>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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134 -00.1511
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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136 > <UNIQUE_MOLECULE_ID>
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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137 eb878dfc-1074-456a-ab86-c7fc4f84bf2a
41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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41e31a198b34 planemo upload for repository https://github.com/CS76/NP-Likeness commit 63130752ef267b8239e39562b6d0d7bcf4d6d80a
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139 $$$$