pikachu
pikachu copied to clipboard
BTheDragonMaster
Python-based Informatics Kit for Analysing Chemical Units
I added a small function that calculates the exact mass (average mass, not monoisotopic) of a structure object. I think it will be neat for everyone using it for NP...
It seems the radicals can not be generated from SIMLES, they just show the same as the close shell species: for instance: draw_smiles('CN(C=O)([CH2])') is the same as draw_smiles('CN(C=O)C'), no dot...
Fixed bug in hydrolysis so that the atoms of the original structure are not renamed by adding the water
Hey there! We have run into a problem with the depiction functionalities in PIKAChU. When depicting large molecules, Python simply crashes. We don't get an exception that can be caught...
Hey there! When reading SMILES strings using PIKAChU, @Mar-Gol ran into the following problem: ### Minimal example for reproduction: ``` >>> smiles = 'CCOC1=CC2=C(C=C1)S(=O)C(=C2C3=CC=CC=C3)C(=O)C4=CC=CC=C4' >>> from pikachu.general import read_smiles >>>...
Hi developers, I am very happy that you have developed a new molecular image generation tool, which has been very useful to me. I hope it will support more drawing...
After playing around with the attributes of drawing.Options(), I have noticed that some of them don't do anything: - ‘font_size_large’ - ‘font_size_small’ - ‘height’ - ‘width’ - All ‘kk_*’ attributes...
Some of the type hints in this file do not use the types imported from `typing`, so all of the instances of `list`, `dict`, and `set` typehints have been replaced...
Metadata
Owner
Metadata
Python-based Informatics Kit for Analysing Chemical Units