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aaa06faa0f
* MolToMolBlock V3000 double precision coordinates - Added MolWriteParams - Added python interfaces with MolWriteParams - Added double precision test * Added params interface for file writing functions * First comments - read precision from stream and reset - MolWriteParams renamed to MolWriterParams * MolToMrv and MolToXYZ precision interface extension - extend the mol to marvin and mol to XYZ functions with coordinate precision - propogate to python interface - harmonized documentation occasionally * Implement review
26 lines
778 B
Plaintext
26 lines
778 B
Plaintext
CHEMBL506259
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RDKit 3D
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0 0 0 0 0 0 0 0 0 0999 V3000
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M V30 BEGIN CTAB
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M V30 COUNTS 7 6 0 0 0
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M V30 BEGIN ATOM
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M V30 1 O 0.402012650000000 -0.132994360000000 1.000000170000000 0
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M V30 2 C 0.876222600000000 0.997390900000000 1.000000030000000 0
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M V30 3 O 0.366137990000000 2.110718500000000 0.999999820000000 0 CHG=-1
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M V30 4 C 2.486961570000000 1.004799350000000 0.999999990000000 0
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M V30 5 F 3.033118410000000 2.237399550000000 1.000000100000000 0
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M V30 6 F 3.007723370000000 0.373992940000000 2.077133250000000 0
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M V30 7 F 3.007723400000000 0.373993120000000 -0.077133360000000 0
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M V30 END ATOM
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M V30 BEGIN BOND
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M V30 1 2 1 2
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M V30 2 1 2 3
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M V30 3 1 2 4
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M V30 4 1 4 5
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M V30 5 1 4 6
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M V30 6 1 4 7
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M V30 END BOND
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M V30 END CTAB
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M END
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