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Paolo Tosco ptosco

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ptosco / CanonicalReordering.ipynb
Created August 14, 2020 20:31
CanonicalReordering
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@ptosco
ptosco / SubstructMatch_nonring.ipynb
Last active June 9, 2022 06:40
SubstructMatch_nonring
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@ptosco
ptosco / FragmentOnBonds.ipynb
Created January 8, 2020 11:47
Different ways to fragment a molecule on some bonds
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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 / 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>
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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>
@ptosco
ptosco / ExocyclicTautomers.ipynb
Created September 23, 2020 15:10
ExocyclicTautomers
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