ptosco’s gists

ptosco / CrossBonds.ipynb

Last active October 23, 2023 11:16

CrossBonds

Sorry, something went wrong. Reload?

Sorry, we cannot display this file.

Sorry, this file is invalid so it cannot be displayed.

ptosco / CustomNormalizationRxnList.ipynb

Created June 24, 2021 16:55

Use a custom normalization reaction list with the MolStandardizer

Sorry, something went wrong. Reload?

Sorry, we cannot display this file.

Sorry, this file is invalid so it cannot be displayed.

ptosco / MolStandardizerHowToGist.ipynb

Created May 18, 2021 14:24

How to use MolStandardizer

Sorry, something went wrong. Reload?

Sorry, we cannot display this file.

Sorry, this file is invalid so it cannot be displayed.

ptosco / sss_with_timeout.ipynb

Created March 26, 2021 14:43

sss_with_timeout

Sorry, something went wrong. Reload?

Sorry, we cannot display this file.

Sorry, this file is invalid so it cannot be displayed.

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

Sorry, something went wrong. Reload?

Sorry, we cannot display this file.

Sorry, this file is invalid so it cannot be displayed.

ptosco / UnspecifedUnknownStereo.ipynb

Last active February 8, 2023 06:36

UnspecifedUnknownStereo

Sorry, something went wrong. Reload?

Sorry, we cannot display this file.

Sorry, this file is invalid so it cannot be displayed.

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 / 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 / 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 / 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>

Paolo Tosco ptosco