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@ptosco
ptosco / CrossBonds.ipynb
Last active October 23, 2023 11:16
CrossBonds
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@ptosco
ptosco / CustomNormalizationRxnList.ipynb
Created June 24, 2021 16:55
Use a custom normalization reaction list with the MolStandardizer
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@ptosco
ptosco / MolStandardizerHowToGist.ipynb
Created May 18, 2021 14:24
How to use MolStandardizer
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@ptosco
ptosco / sss_with_timeout.ipynb
Created March 26, 2021 14:43
sss_with_timeout
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@ptosco
ptosco / AllowUnlabelledRGroups.ipynb
Created January 2, 2021 22:26
Allow extra R-groups in unlabelled positions if they do not interfere with R-group decomposition
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@ptosco
ptosco / UnspecifedUnknownStereo.ipynb
Last active February 8, 2023 06:36
UnspecifedUnknownStereo
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@ptosco
ptosco / MMFFEleTerm.html
Created October 16, 2020 07:52
MMFFEleTerm
<!DOCTYPE html>
<html>
<head><meta charset="utf-8" />
<title>MMFFEleTerm</title>
<script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.10/require.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/2.0.3/jquery.min.js"></script>
@ptosco
ptosco / RadicalSpecies.html
Created October 11, 2020 10:12
RadicalSpecies
<table border="1" class="dataframe">
<thead>
<tr style="text-align: right;">
<th></th>
<th>SMILES_in</th>
<th>ROMol_in</th>
</tr>
</thead>
<tbody>
<tr>
@ptosco
ptosco / UnchargerBenchmark.html
Created October 11, 2020 00:05
UnchargerBenchmark
<!DOCTYPE html>
<html>
<head><meta charset="utf-8" />
<title>UnchargeBenchmark</title>
<script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.10/require.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/2.0.3/jquery.min.js"></script>
@ptosco
ptosco / ChiralityEdgeCases.html
Last active October 8, 2020 19:29
Chirality edge cases
<!DOCTYPE html>
<html>
<head><meta charset="utf-8" />
<title>ChiralityEdgeCases</title>
<script src="https://cdnjs.cloudflare.com/ajax/libs/require.js/2.1.10/require.min.js"></script>
<script src="https://cdnjs.cloudflare.com/ajax/libs/jquery/2.0.3/jquery.min.js"></script>