7379035
doi
10.5281/zenodo.7379035
oai:zenodo.org:7379035
Emmanuel Noutahi
Valence Discovery
DomInvivo
Michel Moreau
@valence-discovery | @valence-platform
Lu Zhu
Valence Discovery
Valence-JonnyHsu
Julien Horwood
Cas Wognum
Ishan Kumar
SDS Data Science Group @dsgiitr
Therence
Valence Discovery
Michael Craig
Valence Discovery
DeepSource Bot
@deepsourcelabs
Honoré Hounwanou
datamol-org/datamol: 0.8.7
Hadrien Mary
Valence
url:https://github.com/datamol-org/datamol/tree/0.8.7
info:eu-repo/semantics/openAccess
Other (Open)
<p><strong>Added:</strong></p>
<ul>
<li>Add multiple utilities to work with mapped SMILES with hydrogens.</li>
<li>Add <code>dm.clear_atom_props()</code> to remove atom's properties.</li>
<li>Add <code>dm.clear_atom_map_number()</code> to remove the atom map number property.</li>
<li>Add <code>dm.get_atom_positions()</code> to retrieve the atomic positions of a conformer of a molecule.</li>
<li>Add <code>dm.set_atom_positions()</code> to add a new confomer to a molecule given a list of atomic positions.</li>
</ul>
<p><strong>Changed:</strong></p>
<ul>
<li>Add new arguments to <code>dm.to_mol</code>: <code>allow_cxsmiles</code>, <code>parse_name</code>, <code>remove_hs</code> and <code>strict_cxsmiles</code>. Refers to the docstring for the details.</li>
<li>Set <code>copy</code> to <code>True</code> by default to <code>dm.atom_indices_to_mol()</code>.</li>
<li>Allow to specify the property keys to clear in <code>dm.clear_mol_props()</code>. If not set, the original default beahviour is to clear everything.</li>
</ul>
<p><strong>Authors:</strong></p>
<ul>
<li>Hadrien Mary</li>
</ul>
Zenodo
2022-11-29
info:eu-repo/semantics/other
5131279
0.8.7
1695073716.774586
3668251
md5:484e8d124ba266545217412545551d9d
https://zenodo.org/records/7379035/files/datamol-org/datamol-0.8.7.zip
public
https://github.com/datamol-org/datamol/tree/0.8.7
Is supplement to
url
10.5281/zenodo.5131279
isVersionOf
doi