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Hello! I am generating mzTab files from sirius, that have MTD, SMH and SML initials , but utf8 encoding only recognizes the SML. Any suggestions? This is my script:
```
import pandas as pd
import…
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Hello! I am generating mzTab files from sirius, that have MTD, SMH and SML initials , but utf8 encoding only recognizes the SMH (most importantly, it completely skips the SML part of the data). Any su…
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There still seems to be some errors in plotting the molecule structures.
This is chemically unlikely:
- [x] Dependencies
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Hi all,
I built a mmpDB using the example "test_data.smi" shown on the github page. Then, I run a query to grep all the rules from the schema as follows: (please correct me if I did something wrong…
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We should start considering what features we want to include in the next release after 7.6 (whatever we end up calling it). Here's my first pass at reviewing open feature requests. To start with, he…
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which features to be decided. will need to look at MP prediction papers and what's freely and easily available.
Try grouping the features into categories based on what they intend to capture, so spec…
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Not sure if this is the best forum for this but here goes.
I have used chemprop for several IC50 data sets and run in to the same problem: the RMSE is OK, but the R2 is very bad. I get better res…
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Hi, I have tried Indigo for atom mapping, and I still get the error in preparing data step:
File "", line 29, in get_changed_bonds
[bond.GetBeginAtom().GetProp('molAtomMapNumber'),
KeyError: 'm…
YH-88 updated
3 years ago