Support for branches and much more #6
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to_dict() doesn't map a branch within a branch yet, will add in future commit. - Add __len__(), __iter__(), and __next__() methods. - Some reorganizing and added temporary test cases.
- Added `molar_mass` as attribute for `CompoundObject` - Made `carbons`, `hydrogens` and `molar_mass` read-only using @Property decorator. - Added special dunder methods for <, >, <=, >=, ==, != - Made .gitignore even with master.
- Added the Element class, now the smallest unit of a compound. - Iterating through the compound now yields Element objects. - Valency checker now works with branches(incl. nested ones) - ValencyError now also shows where your mistake is. - Calculate longest path using Depth First Search tree traversal. - Adjacency list now accounts for bonds and nested branches. Each node is an Element object. - Compound comparisons now work with integers and floats too. - Added some type hints. - Major performance improvements.
- Added unit tests via pytest and improve coverage. - Speed up valency_checker by ~40% - Add CompoundObject to __all__ - Fixed a tiny bug. - Some refactoring.
Open
Open
- Now derive carbon prefixes using the method described in P-14.2.1.2. This removes 20 carbon limit and now allows naming upto 10,000 carbon atoms. - Fixed #7 - Moved compound.py and element.py into base dir
totally broken right now, this was committed to 'save' it
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Progress towards naming branches:
Make an internal mapping of carbon atoms with each other.
Use that to map every single possible route the program can take to get the longest carbon chain.
Update valency_checker() for branched compounds.
Add set of basic rules to decide substituent length and positions.
Transform the structure to the correct one.
Actually start naming the compound.
Additional features:
Add
__iter__()andfor looping through the compound.__next__()Add
__len__()which gives length of compound (no.of carbon atoms)Provide attribute for molar mass of compound.
Provide the user a way to draw compound, and then insert that drawing into
CompoundObject().Merging requirements:
Add test cases
Documentation
Add licenses
Configure setup.py to include optional graphical package.