François Bérenger
François Bérenger
maybe something GTM based
https://github.com/hagax8/ugtm
would be really fun to implement something new and simple. Like a 2D map obtained by some simulated annealing. Particles are placed randomly at start. Then, molecules' fingerprint distances would...
or based on this https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00664-x Visualizing chemical space networks with RDKit and NetworkX
we use Tanimoto when FPs are high dimensional
was done, but not put as a regression test in test.sh
related to https://github.com/UnixJunkie/molenc/issues/136
the shell script and all its exe dependencies can be removed
battle testing underway; this can be done in the not so near future
related to https://github.com/UnixJunkie/ACPC/issues/6