-
**Is your feature request related to a problem? Please describe.**
The ordering of a molecule can affect which conformers are generated for it using OE (and probably also RDKit). This can then lead…
-
When following the molecule generation tutorial in https://torchdrug.ai/docs/tutorials/generation.html, I got the following error when running the following code to generate with the pretrained GCPN`r…
-
Currently, only smiles and sdf format are supported for molecule generation. For export, only v2 sdf is in place.
I submitted a #95 to generate sdf files and molecules from inchi strings.
Furthe…
-
Currently the PhAlkEthOh dataset comes from the OpenFF optimization dataset and contains the entire optimization trajectory for each unique molecule.
It would be good to have a few additional vari…
-
The openff toolkit allows specifying different methods for assigning partial charges to the molecules via [keyword arguments](https://github.com/openforcefield/openff-toolkit/blob/779565b8e5b676e3a194…
-
Hello,Thank you for sharing your excellent work! Could you please guide me on how to use your trained model to generate molecules for my protein pockets?
Best regards
-
I have 3 installations of Open Babel I am testing with:
(1) Installed on Mac OS X 10.10.1, using v2.3.1 installer from downloads page
(2) Installed on Mac OS X 10.10.1, building from git repositor…
-
Excellent work! How could I prepare the sdf file of small molecule for linker design? I provided two warheads in the same sdf file for linker generation, but the output was "Failed molecule".
-
Hi,
I have a problem with the systemPrepare function since I installed the new version. When I switched to another environment which still had an older version of HTMD installed the error did not o…
-
Hello,
I was wondering how can I use the generation model to generate specific molecules? For example, I have a small dataset of molecules I am interested in generating, should I use ZINC250k data…