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We should see if we can find a few people to upgrade PaDEL to CDK 2.0.... cc @johnmay @rajarshi
egonw updated
2 years ago
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**Describe the bug**
when `'data/model/lgb_models.pickle'` loads in `dscore_reward.py`, it cannot run in L58.
**To Reproduce**
Steps to reproduce the behavior:
1. create an environment on conda…
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**Background:** To address the need for new antibiotics, we have taken a fragment-based approach to discover hits against the Mur family of ligases, a target class which has been [validated ](https://…
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Last year at BioITWorld I chatted to sofware vendors who had various snazzy 3D features with a view to them searching some OSM frontrunners. I have to say, beyond polite interest, traction was mor…
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We plan to do a new evaluation soon and want to share information about what we have been working on. The new evaluation will be included in a journal paper submission and available through OpenML.
…
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**Summary !!!**
- **BioModel Name**: Liu2023 - _Acinetobacter baumannii_ growth inhibition prediction with Deep Learning .
- **BioModel Tag**: fair AIML, Machine learning model
- **Metadata …
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I just realized that of the 20000 datasets we advertise, only about 2500 are available, the rest are in preparation.
It's unclear what that means, given that they are mostly months or years old uploa…
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It would be good to have some fleshed out use cases to understand what this file format will (and won't!) support. Here's a brainstormed list that probably reflects my biases:
Biomolecular
- A protei…
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Consequent to a colloquial vendor contact at a recent meeting (who I need not identify just yet) we discussed the idea of (them) offering selected OSM leads for sale and/or other leads from that are …
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Hi,
First of all, thanks for writing this paper and making the code accessible here.
I am wanting to apply your method to my own datasets, and in this context I am in doubt about how exactly y…