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Users have expressed the desire to allow the specification of the core atoms using SMARTS patterns. This should allow a higher flexibility when dealing with ligands for which users know the shared cor…
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**Describe the bug**
The following smarts fail to parse:
```
[#6]\?[#6]>>[#6]
[#6]/?[#6]>>[#6]
```
because of the `\?` indicating down or unspecified or the `/?` indicating up or unspecified bon…
zacps updated
2 years ago
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Two of the three fingerprinters are based on SMARTS patterns. The two files ("patterns.txt" and "SMARTS_InteLigand.txt") use different file formats. That doesn't make sense. Why not rewrite one so…
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Currently, temp tables (/views/sequences) are experimental. This issues is be a "master issue" of things remaining to do before moving it off experimental.
Things to do:
- [x] performance benchmarks…
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brilliant your work. but I notice the main work(logic) may in the 'checkmol' which in the bin directory. I can't open it! how could I know the code? thank you very much !!!!!
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```
>>> smarts = "[*,#1]"
>>> pat = Chem.MolFromSmarts(smarts)
>>> Chem.MolToSmarts(pat)
'*'
```
This causes issues in hydrogen suppressed graphs (which is the default).
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Discovered a few sharp corners when refreshing IREE docs; listing them here so @silvasean can do magic. :)
1) Right now `iree-tf-import` requires manually specifying the SavedModel version. If the …
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**Is it a problem? Please describe.**
`Exception` catching has smothered issues within the project.
**Describe the solution you'd like**
A review of the `smarts` directory code for all instances …
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in smarts/core/sensors.py:941, `threshold_for_counting_wp = 0.5` is set. My understanding of this variable is that it sets a minimum on the reward, by only reporting distances over the threshold. For …
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`__promisify__` is a special name which is used to make TypeScript compiler happy for cases like
```typescript
import { writeFile } from "fs";
import { promisify } from "util";
// uses the `__…