2
votes
5answers
94 views
Best way to convert a muti-compound .smi file to a .mol (or .sdf) file?
What is th best way / program to convert a muti-compound .smi file to a .mol (or .sdf) file? Open babel fails on multiple compound smi to .mol conversion.
Is it best to just spli …
2
votes
3answers
85 views
How do I validate if my MDL SD file is correct?
The CDK used to have a library to validate chemical graphs against common problems, including unknown atom types. Additionally, the file reader for the MDL SD format has a STRICT m …
3
votes
2answers
77 views
Is there a webservice that can convert a MOL file to a SMILES string?
There are several web services that can take a SMILES string and return useful information. Is there any existing service that can convert an MDL MOL file to a SMILES string?
