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Extracting molecular coordinates for QM9 dataset from sdf files #2903
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c75030d
minor fixes
arunppsg 291b68e
extracting molecules coordinates from sdf file
arunppsg 607b081
kwargs per datapoint +
arunppsg f4ed04f
renamed data dir as assets
arunppsg caca89e
added gdb9 dataset with 2 molecules for test
arunppsg 0330527
added testing for loading sdf files
arunppsg 474e040
updated tests for MolGraphConvFeat
arunppsg 505b693
minor fix to load_sdf_files method
arunppsg ac1c35e
yapf fixes
arunppsg ad98123
improvement to molecular position extraction
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Original file line number | Diff line number | Diff line change |
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@@ -0,0 +1,28 @@ | ||
gdb_1 | ||
-OEChem-03231823243D | ||
|
||
5 4 0 0 0 0 0 0 0999 V2000 | ||
-0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 | ||
0.0022 -0.0060 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
1.0117 1.4638 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
-0.5408 1.4475 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
-0.5238 1.4379 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
1 2 1 0 0 0 0 | ||
1 3 1 0 0 0 0 | ||
1 4 1 0 0 0 0 | ||
1 5 1 0 0 0 0 | ||
M END | ||
$$$$ | ||
gdb_2 | ||
-OEChem-03231823233D | ||
|
||
4 3 0 0 0 0 0 0 0999 V2000 | ||
-0.0404 1.0241 0.0626 N 0 0 0 0 0 0 0 0 0 0 0 0 | ||
0.0173 0.0125 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
0.9158 1.3587 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
-0.5203 1.3435 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 | ||
1 2 1 0 0 0 0 | ||
1 3 1 0 0 0 0 | ||
1 4 1 0 0 0 0 | ||
M END | ||
$$$$ |
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Are these standard names for the position columns or are they specific to the qm9 dataset?