9 projects
relative-chemical-space
Functions for generating the MFSR and RCS representations.
fragment-similarity
Functions for generating the MFSR and RCS representations.
mfsr-rcs
Functions for generating the MFSR and RCS representations.
spinfinder
Calculate the spin multiplicity of your PAH fast using Ovchinnikov's rule.
maoc-support-functions
Functions for generating the MAOC representation.
MAOC-mol-rep
The code for generating the MAOC representation, the PCX MAOC, optimising the hyperparameters sigma and lambda, and carrying out regression tasks using the KRR model are all included in this package.
GANNA1
Generative Algorithm for N-Doped Novel Aromatics
ganna-v1
Generative Algorithm for N-Doped Novel Aromatics
master-strange-mol-rep
Stiv Llenga (Master Strange) created this simple package to assist master students and other researchers who are working on generating molecular representations and manipulating arrays in various forms.