Hi Maciek,
The old docs are all still online. Since there aren't links, you just need
to know the URL scheme:
http://rdkit.org/RDKit_Docs.2017_09_1.tgz
http://rdkit.org/RDKit_Docs.2016_03_1.tgz
note that there are almost always only the "_1.tgz" version available; the
patch releases don't
On 10/05/2018 10:39, carlo del moro wrote:
I put an example for better explain my problem.
starting from a PDB representing HPE, I use RDKIT/obabel for calculate the
relative SMILES.
The three-letter-code (chemical component id) in a PDB file has meaning - it is a pointer to chemistry. The
Hi,
The smiles atom order is saved in a private property
'_smilesAtomOutputOrder', see discussion on Github:
https://github.com/rdkit/rdkit/issues/794
The order of atoms in PDB is the same as in RDKit's Mol object, thus it's
fairly easy to find such mapping.
Pozdrawiam, | Best regards,
Thanks to all for the replies,
I put an example for better explain my problem.
starting from a PDB representing HPE, I use RDKIT/obabel for calculate the
relative SMILES. Next, using a RDKIT's function I fragment the smiles in
substructure like this "CC(=O)O"; now I need to remap this
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