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BioJulia / BioStructures.jl

A Julia package to read, write and manipulate macromolecular structures
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convert pdb to mol #38

Closed Nick-Mul closed 1 year ago

Nick-Mul commented 1 year ago

Not an issue, the package looks great but I was looking to feed a ligand into the MolecularGraph.jl package and I was wondering if you had a suggestion of how to convert a ligand.pbd into a mol/sdf in Julia?

jgreener64 commented 1 year ago

It can't be done with BioStructures.jl but it looks like MOL2 and SDF are supported file formats in Chemfiles.jl, so you could try that.

Nick-Mul commented 1 year ago

Thanks Joe.