1
vote
1answer
70 views
Using Bioclipse to manipulate SDF files
Bioclipse is great at opening and displaying SDF files, however, I can't seem to figure out how to extract the calculated properties such as SMILES and Molecular Weight and add the …
1
vote
1answer
30 views
Can the SDF format be used with 0D data and still preserve stereochemistry?
The SDF format is typically used to store 3D and 2D data for molecules. However, this question relates to its use to store 0D (or connection table) information.
The development ve …
2
votes
5answers
93 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 …
1
vote
1answer
38 views
Convert SDF format to XML format
I am having 3D structure in SDF format and I want to convert that into XML format.
Can someone please let me know how I do this.
Also if I have an InChI whose structure is not in …
2
votes
1answer
76 views
How do I open an SDF file using the CDK?
I am writing a Java program to access the first molecule in an SDF file. How do I open an SDF file using the CDK?
