Topics and destructive changes in v0.6.0 - Githubissues

mojaie / MolecularGraph.jl

Graph-based molecule modeling toolkit for cheminformatics

MIT License

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Topics and destructive changes in v0.6.0 #14

Closed mojaie closed 4 years ago

mojaie commented 4 years ago

Topics of next version (v0.6.0)

Improve atomic valence definition (especially for the case of BH4+) 07899dc
Improve definition of pielectron and add hybridization vector acb74bf
Add molecularformula and empiricalformula da278f3
Refer NIST standard atomic weight table for molecular mass calculation
Calculated exact mass and simulated mass spectrum

Destructive changes

some preprocessing methods are renamed (src/preprocess.jl)
stdweight was renamed to standardweight and moved to src/mass.jl
atomname (returns full atom name) is no longer available

mojaie commented 4 years ago

I'm working on direct C interfacing with coordgenlibs. The next version will no longer require Cxx.jl, so it may be compatible with Julia <= 1.4.

Kelvyn88 commented 4 years ago

Great for the Cxx issue.

Kelvyn88 commented 4 years ago

Working perfect under julia 1.4.1. Thanks