Alfredo Quevedo

adjusting the Ligand Interaction Network plot

1

good morning, I am testing the Ligand Interaction Network library with the example provided in the documents (section 4.2. Ligand Interaction Network (LigPlot). I observe that the chemical representation of...

void SetKernelsGpuData(GpuData*) error

3

Dear All, I succesfully compiled AutoDock GPU in a Debian system, but when trying to run an example: ./bin/autodock_gpu_128wi --lfile ./input/1stp/derived/1stp_ligand.pdbqt --ffile ./input/1stp/derived/1stp_protein.maps.fld I am getting the following error: ####...

Molecule output as smiles

1

Hello, thank you for this very interesting piece of code and editor. My question is if it is possible to save the molecule in canonical smiles? Regards Alfredo

Descriptors computed prior to dimensionality reduction

1

Hello, is it possible to control the type/number of descriptors calculated for the dataset by Mordor when using the , those that are afterwards used in the dimensionality reduction process?....

hello, is it possible to make Syncall set the reminder field to a specific value when synching the tasks to Google Calendar? I see that due dates are indeed configures,...