We read every piece of feedback, and take your input very seriously.
To see all available qualifiers, see our documentation.
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
The name of a molecule is a very important information. But the output file of meeko did not include the name line.
test.sdf: an example of input file with molecular name "test"
test OpenBabel06272315433D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0507 0.0872 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2754 0.0872 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 0.7434 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 -0.5690 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 M END $$$$
test.pdbqt: the output PDBQT file prepared with meeko command:
mk_prepare_ligand.py -i test.sdf -o test.pdbqt
Here is the output.
REMARK SMILES C=O REMARK SMILES IDX 1 1 2 2 REMARK H PARENT REMARK Flexibility Score: inf ROOT ATOM 1 C UNL 1 1.051 0.087 -0.049 1.00 0.00 0.307 C ATOM 2 O UNL 1 2.275 0.087 -0.049 1.00 0.00 -0.307 OA ENDROOT TORSDOF 0
There is no name line in the REMARK lines. Here is an example with Name line:
REMARK Name = test REMARK 0 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNL 1 1.051 0.087 -0.049 0.00 0.00 +0.000 C ATOM 2 O UNL 1 2.275 0.087 -0.049 0.00 0.00 +0.000 OA ENDROOT TORSDOF 0
The text was updated successfully, but these errors were encountered:
The sdf file generated by mk_export.py is also missing the molecule name.
Sorry, something went wrong.
No branches or pull requests
The name of a molecule is a very important information. But the output file of meeko did not include the name line.
test.sdf: an example of input file with molecular name "test"
test.pdbqt: the output PDBQT file prepared with meeko command:
Here is the output.
There is no name line in the REMARK lines. Here is an example with Name line:
The text was updated successfully, but these errors were encountered: