Open mircare opened 2 years ago
I realized that I was using an older version of this repository so I have just cloned it again, and updated the initial comment accordingly. I have also tried to follow the steps suggested in #147 but I get the same errors as the OP.
If you are working from source, please follow these steps.
Default IP address of MegaMolBART container is '192.168.100.2'. To confirm the actual IP address please execute the following command.
docker inspect cheminformatics_megamolbart_1 | grep IPv4Address
If IP address is used in the last step.
1) ./launch.sh dev 1 This will place you in the container, generally in a mode useful for advance usage and development.
2) conda activate rapids You might need to init conda (conda init bash) before this command
3) ipython3
import grpc
import generativesampler_pb2
import generativesampler_pb2_grpc
host = '192.168.100.2'
with grpc.insecure_channel(f'{host}:50051') as channel:
stub = generativesampler_pb2_grpc.GenerativeSamplerStub(channel)
spec = generativesampler_pb2.GenerativeSpec(
model=generativesampler_pb2.GenerativeModel.MegaMolBART,
smiles='CN1C=NC2=C1C(=O)N(C(=O)N2C)C',
radius=0.0001,
numRequested=10)
response = stub.FindSimilars(spec)
print(response.generatedSmiles)
Hi, I got the MegaMolBART docker container up and running with the following command:
I git cloned this repository in shared/ but can't find a way to even test the model. In particular, I get the following error when trying to run test_megamolbart.py:
I am interested in getting the embeddings for a bunch of molecules. Any suggestion?