DirectMolecularConfGen / DMCG

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The pred conformer cannot be read by rdkit? the difference of postions between atoms is small #3

Open xxy90 opened 2 years ago

xxy90 commented 2 years ago

ATOM 1 N LIG 1 -0.435 -0.208 0.637 1.00 0.00 N
ATOM 2 H LIG 1 0.992 -0.005 -0.955 1.00 0.00 H
ATOM 3 C LIG 1 -0.445 0.027 0.067 1.00 0.00 C
ATOM 4 O LIG 1 -0.410 0.813 0.783 1.00 0.00 O
ATOM 5 C LIG 1 -0.986 -0.279 -0.962 1.00 0.00 C
ATOM 6 C LIG 1 -0.428 0.520 -0.648 1.00 0.00 C
ATOM 7 N LIG 1 0.037 0.983 0.805 1.00 0.00 N
ATOM 8 C LIG 1 -0.147 0.998 0.511 1.00 0.00 C
ATOM 9 N LIG 1 -0.649 -0.204 -0.644 1.00 0.00 N
ATOM 10 H LIG 1 -0.185 -0.123 0.495 1.00 0.00 H
ATOM 11 C LIG 1 0.881 -0.881 0.692 1.00 0.00 C
ATOM 12 C LIG 1 -0.270 -0.257 -0.165 1.00 0.00 C
ATOM 13 CL LIG 1 0.403 0.551 0.782 1.00 0.00 CL
ATOM 14 N LIG 1 0.952 -0.736 0.785 1.00 0.00 N
ATOM 15 C LIG 1 -0.955 -0.279 0.533 1.00 0.00 C
ATOM 16 N LIG 1 -0.587 -0.227 0.710 1.00 0.00 N
ATOM 17 C LIG 1 -0.052 -0.521 -0.493 1.00 0.00 C
ATOM 18 C LIG 1 -0.609 0.583 -1.206 1.00 0.00 C
ATOM 19 C LIG 1 0.998 -0.002 -0.276 1.00 0.00 C
ATOM 20 C LIG 1 0.221 -0.265 0.275 1.00 0.00 C
ATOM 21 C LIG 1 0.749 0.101 -0.611 1.00 0.00 C
ATOM 22 C LIG 1 -0.482 -0.747 -0.908 1.00 0.00 C
ATOM 23 C LIG 1 0.704 0.704 -0.239 1.00 0.00 C
ATOM 24 C LIG 1 0.700 -0.547 0.033 1.00 0.00 C
CONECT 1 2 3 9 CONECT 3 4 4 15 CONECT 5 6 CONECT 6 7 7 14 CONECT 7 8 CONECT 8 9 11 11 CONECT 9 10 CONECT 11 12 CONECT 12 13 14 14 CONECT 15 16 19 CONECT 16 17 20 CONECT 17 18 CONECT 18 19 CONECT 20 21 24 CONECT 21 22 CONECT 22 23 CONECT 23 24 END

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