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rdkit: how to draw high resolution chemical structure I am using jupyter lab to draw chemical structures But the output image resolution is too low How can I improve it? from rdkit import Chem from rdkit Chem import Draw smiles = 'C1=CC(=C(C=C1C2=C
rdkit: How to show moleculars atoms number indexes Hello1 I was trying to use rdkit pack to finish the work of displaying the molecular's atom numbers indexes in Jupyter Notebook , quot;import IPython core interactiveshell quot; and quot;import
How to save RDKit conformer object into a sdf file? I generated a bunch of conformers for a molecule For each conformed, I want to save the coordinates in a SDF file I tried the following, but the coordinates in the sdf file is different from that
How to generate a graph from a SMILES molecule representation? For instance, let's say I have string CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1, is there a general way to convert this to a graph representation, meaning adjacency matrix and atom vector? I see questions addressing SMILES from graphs and I know rdkit has MolFromSmiles, but I can't find something to get graph from SMILES string
How to install a package rdkit from Conda with pip? Which is the best way to install rdkit? I tried to install by the command conda install -c conda-forge rdkit or conda install -c rdkit rdkit but it showed conflict in a new conda environment with python=3 7 I also try to install by pip (pip install rdkit), but when I imported in python, it said "ModuleNotFoundError: No module named 'rdkit'"
RDKit: How to change the atom label fontsize? - Stack Overflow When drawing structures with RDKit, the atom label font size and the ring size are not in a good proportion The labels are either too small or too large or misaligned Unfortunately, the documenta