-
**Is your feature request related to a problem? Please describe.**
I mean, it helps a lot when you can add a custom template. But if it is possible to provide a config file to our custom templates…
-
In case you guys haven't seen it, this paper came out recently and looks kind of interesting: https://arxiv.org/abs/1701.01329
My first couple read throughs leave me with some questions. The paper …
-
stk uses seeds to obtain constant random numbers for the same molecules. This mostly effects conformer generation. In the tests, we compare generated structures to known structures to ensure this is t…
-
Due to [the recent event-stream vulnerability issue](https://medium.com/intrinsic/compromised-npm-package-event-stream-d47d08605502), I'm thinking to reduce the used NPM dependencies in the Moleculer …
-
We need to convert keras.io examples to work with Keras 3.
This involves two stages:
## Stage 1: tf.keras backwards compatibility check
Keras 3 is intended as a drop-in replacement for tf.ker…
-
E.g. `A71EV2A` crystal `0515` has several ligands modelled at residue index `201`. In the crystallographic PDB files they have the alternative site codes `A` and `B` to differentiate between the two m…
-
I've been running into times where the time allocated to completing the computation is insufficient and the run is aborted. Adding the ability for Exocross to dump to a file during computation and all…
-
The affected structures that I’ve found so far are the tower from D+, and the pillager outpost replacement from Savage and Ravage. I noticed this peculiar issue when those structures weren’t able to b…
-
First of all thank you so much for the code!
Am really excited to try the model. Since I have some dataset of smiles, which I would like to use as a model for my study. I was curious how you generate…
erbb2 updated
2 years ago
-
Original slack thread: https://asapdiscovery.slack.com/archives/C05CYLPSD5L/p1697710819367459
More details in replies below: