|
- 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 installation under Windows and Python3. 7. 4 - Stack Overflow
RDKit could be a nice package if it wasn't so complicated to install Here on SO, there are several questions having problems with the installation of RDKit However, on different operating systems
- Converting SMILES to chemical name or IUPAC name using rdkit or other . . .
Is there a way to convert SMILES to either chemical name or IUPAC name using RDKit or other python modules? I couldn't find something very helpful in other posts Thank you very much!
- How to save rdkit DrawMorganBit output as image? - Stack Overflow
How to save rdkit DrawMorganBit output as image? Asked 3 years, 4 months ago Modified 3 years, 4 months ago Viewed 3k times
|
|
|