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Here is the docking setup and report:
GPU: RTX3090
CUDA Version: 11.7
Driver Version: 515.57
receptor = protein.pdbqt
gpu_batch = lig765.pdbqt
out = lig765_result.pdbqt
center_x = 87.603
cen…
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I installed pymol-wasm locally and tried to figure out how to fetch a URL and load the content into the pymol window programmatically upon starting a web page, without success.
For example, you may w…
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Wasn't there a plan to obsolete these MF terms ? (they are basically terms describing subunit composition defned as molecular functions)
GO:0042803 protein homodimerization activity
GO:0046982 pr…
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The data for reference structures is not structured in a way that allows them to be loaded.
Discussion ongoing with @ConorFWild and @kaliif with how to resolve this.
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Greetings!
I am currently working with a lot of PDB structures that feature a cofactor cocrystallized in addtion to the ligand.
I have been successfully extracting interactions between the cofacto…
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The recent [brilliant results](https://github.com/OpenSourceMalaria/Series3/issues/14#issuecomment-605044400) have identified OSM-S-106 as a potent inhibitor of PfηCA (Ki of 2.2 nM ) with useful selec…
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http://doi.org/10.1002/minf.201600045 (_edited with link_)
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Hi,
Quaternion is very convenient for describing the orientation of a molecule (and the relative orientation of molecule A with respect to B). However, I didn't find a simple way to define quaterni…
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Hello,
I'm encountering a CUDA Runtime Error when trying to run Uni-Dock on my system. The error message is as follows:
`Performing docking (random seed: 1521015319) ... CUDA error at /root/code…