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The method `moltosmiles` is missing, I will submit a PR solving it. Please someone(@mojaie) could assign me on this issue? #23
Strategy:
https://stackoverflow.com/questions/51195392/smiles-from…
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Convention usually suggests that constants, including `Enums` be `CAPITALIZED`. There's a bit of work to untangle historical use of lowercase enum vals and I'd want to support backwards compatibility …
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The README only shows how to generate conformers for molecules in test set. Is there a way to generate conformations for specific input SMILES?
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So, I am trying to use Mordred to get all the features (1875) of my molecules. The Mordred package fails on 3D features given just SMILEs. For the columns of the 3D features, Mordred gives (missing 3D…
ky66 updated
3 months ago
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Add Wasabi to Global-Chem with the following Papers:
Read these papers:
1.) Kang, J.-H. et al. Wasabia japonica is a potential functional food to prevent colitis via inhibiting the NF-κB signaling…
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您好:
很感谢您的代码,相对于unimol的(https://github.com/dptech-corp/Uni-Mol)安装,您的代码安装更具有逻辑性和可重复性,对我的帮助很大。但是有一个问题,就是在您代码的结果文件中(result文件中的输出),有点困惑为啥不输出test的预测打分的呢?而是以一行的形式展开,是有特殊的意义吗?
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I want to obtain the chemical name for each metabolite in the EnzymeMap dataset. Specifically I'm interested in the balanced reactions. However, with the files provided it seems that there are about 2…
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Hi there,
This is an example of GAFF forcefield file generation workflow from by dflow, details plz see https://github.com/cherushui/dflow_SMI2FF
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Dear All,
**Describe the bug**
When I utilize the api `Molecule.from_smiles()`, the smile I queried is as following, contains several Nitrogen atoms.
```
SMILES = 'c1c2cc3c(c1)cnc(c3)C=CC(C)(C…