nickyoungforu

Why do we need to normalize logP score， sas score and ring score in ./mcts_logp_improved_version/add_node_type.py:213 ? The octanol-water partitioncoefficient logP in your paper is without normalize.

Hi, I have just run your code as README file shows. I got a 403859 lines file after running: python merge_rationale.py --rationale1 data/gsk3/rationales.txt --rationale2 data/jnk3/rationales.txt > gsk3_jnk3.txt But data/dual_gsk3_jnk3/rationales.txt only...

Hi, I'm grateful that you released the code of your work. I tried to finetune your base model in gsk3, jnk3 and gsk3 + jnk3 task. But it ran so...

AttributeError: module 'openbabel.openbabel' has no attribute 'OBElementTable'

2

Traceback (most recent call last): File "post_process.py", line 6, in import oddt File "/home/pipeline/.local/lib/python3.6/site-packages/oddt/__init__.py", line 20, in from oddt.toolkits import ob File "/home/pipeline/.local/lib/python3.6/site-packages/oddt/toolkits/ob.py", line 59, in GetVdwRad = ob.OBElementTable().GetVdwRad AttributeError:...

[BUG]

10

**Describe the bug** I have been able to run my model successfully in Zero Stage 3 without any problems. However, when I attempt to run the same model in Zero...