cheminformatics

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Generating Novel Compounds: returned non-zero exit status 9 Error.

1

Thank you for this tutorial! I encountered an error message in the step 5 of "Generating Novel Compounds" section. I pressed "Generate" and got this Error box message: "Command '['bash',...

ryusukemomota

Stale GPG Key in CUCHEM base docker file

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Fixes issue https://github.com/NVIDIA/cheminformatics/issues/163. When attempting to build the containers you get this issue building cuchem ``` W: GPG error: https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64 InRelease: The following signatures couldn't be verified because the public...

lilleswing

When attempting to build the containers you get this issue building cuchem ``` W: GPG error: https://developer.download.nvidia.com/compute/cuda/repos/ubuntu2004/x86_64 InRelease: The following signatures couldn't be verified because the public key is not...

lilleswing

Hi, Is there a way to get megamolbart embedding from smiles as pretrained encoder with the associated tokenizer if needed ? Thanks a lot

ethancohen123

Is there any function, can get the last embedding ? eg: [245, 1, 256] -> only take the 256 embedding list , not all embedding 245x256 best regard

leoin841023

test_megamolbart.py not working

2

Hi, I got the MegaMolBART docker container up and running with the following command: ``` $docker run --name megamolbart --gpus all --rm -v $(pwd)/megamolbart_v0.1/:/models/megamolbart -v $(pwd)/shared/:/shared nvcr.io/nvidia/clara/megamolbart:latest & ``` I...

mircare

./launch.sh config assumes /bin/bash

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I don't use bash, but zsh. When trying `./launch.config config` on the `dev` branch, the script assumes bash. Do you plan to support other shells?

muammar

Failed to run cuchemUI container - "ImportError: cannot import name 'get_current_traceback' from 'werkzeug.debug.tbtools' "

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When I run `launch.sh start`, the cuchemui container fails to launch with the following error: > ImportError: cannot import name 'get_current_traceback' from 'werkzeug.debug.tbtools' (/opt/conda/envs/rapids/lib/python3.7/site-packages/werkzeug/debug/tbtools.py) This seems to be the same...

ksasagit

Mpvenkatesh/az

1

The features previously implemented in the az repo have been incorporated into this cheminformatics repo. These include: - Being able to change the fingerprint length and radius through the UI...

mpvenkatesh

Bump protobuf from 3.15.0 to 3.18.3 in /cuchem

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Bumps [protobuf](https://github.com/protocolbuffers/protobuf) from 3.15.0 to 3.18.3. Release notes Sourced from protobuf's releases. Protocol Buffers v3.18.3 C++ Reduce memory consumption of MessageSet parsing This release addresses a Security Advisory for C++...

dependabot[bot]