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- [x] identify author
- [ ] write abstract
- [ ] agree with editors on abstract
- [ ] write recipe
- [ ] identify reviewer
- [ ] conduct review
- [ ] incorporate reviewer's comments
- [ ] publi…
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Hello, when I train a generate model with my own SMILES data, use `LogP_optimization_demo.ipynb`:
`tokens = ['', '#', '%', ')', '(', '+', '-', '/', '.', '1', '0 ', '3', '2', '5', '4', '7', '6', '9', …
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Hello Dr Coley,
In your scripts you have used NK and NK0 as 20 and 10, respectively. NK and NK0 are used for reporting accuracies during training. NK is used to set the number of edits included in …
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Hello, I am very happy to see your research. I want to use the trained generation model to randomly generate molecules without setting any conditions, but I don't know how to operate, so please give m…
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### Problem
Hi, we started recording chemical compositons to food and colour additive lists used in food in our open source chemical knowledge graph.
We recorded chemical lists of a Mango:
htt…
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If I have a new dataset, how can I use your code to train? It will be great if you could provide a procedure. Do you have any documentations on this code? Many thanks.
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在make_pcq_test_dev_submission.py文件中gap_pred是取同一个id对应值的平均，大多数id是8个值的平均。然而在预测出的pos_pred(原子坐标信息中)，为什么相同id得到的pos_pred形状会不一样？也就是说同一个分子的原子数量对不上？如下是某个id预测出的pos_pred
![test](https://github.com/user-attachmen…
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Hi everyone,
Our group at the Department of Informatics at King's College London - under Dr. Sophia Tsoka @sophiatsoka - have been revisiting this modelling challenge and we have some questions ab…
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I am comparing the MoNA record at http://mona.fiehnlab.ucdavis.edu/spectra/display/BSU00002 with the MassBank record at https://massbank.eu/MassBank/RecordDisplay.jsp?id=BSU00002
I see stereochem i…
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We should create some documentation that explains how users should use CDNO for data annotation. We need to emphasize that the material component and chemical concentration hierarchies seem similar bu…