cheminformatics

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NetworkX for chemistry: how to check if a smaller molecular graph A is a valid subgraph of a larger molecular graph B?
user_27326210
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2
1
68
chemistry cheminformatics networkx graph-theory python
How to separate a list of molecules based on how many hydrogens are attached to a certain atom?
user_175361870
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2
2
44
chemistry cheminformatics rdkit python
Can someone tell why Chem.MolFromSmiles is not converting list of SMILES into mol objects in RDKit?
user_194120670
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1
1
89
cheminformatics rdkit python c++
RDKit: "TypeError: 'Mol' object is not iterable" when attempting looped enumeration
user_180608810
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2
1
179
chemistry cheminformatics rdkit enumeration python
How to save RDKit conformer object into a sdf file?
user_133067560
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2
1
1693
chemistry cheminformatics rdkit machine-learning python
How do I get molecular structural information from SMILES
user_154475140
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3
2
576
chemistry cheminformatics rdkit prediction regression
How to create a Pandas df from a haphazard .dat file?
user_152160770
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3
2
142
cheminformatics pandas file python
Choose to plot the line over the "edge" of the graph instead (and loop around), instead of across the graph
user_145426570
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2
2
325
cheminformatics matplotlib python
Converting SMILES to chemical name or IUPAC name using rdkit or other python module
user_127411590
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5
2
4528
cheminformatics rdkit python
Generating conformers of small ligands but preserving correct aromaticity
user_62486830
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2
1
354
chemistry cheminformatics rdkit bioinformatics python
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