Skip to content

Commit 18d2d1a

Browse files
stsoukostsouko
authored
Chython V2
Beta release of Chython 2. Test coverage should be increased before release. * Periodic table refactored * Containers refactored into better OOP-style incapsulation * Stereo isomorphism refactored * Queries now support stereo, but with some specifics * Dropped smarts generation * Fixed some standardization bugs * Dropped complex logic for queries * Isomorphism microcode generation reimplemented * Improved readability of code * Reduced usage of hidden API * Some module paths changed * Reactor complexity reduced. Dropped support of atoms type enumeration in products * Morgan refactored. Affects canonical SMILES generation * SMARTS notation simplified * Improved test coverage
1 parent 96d566a commit 18d2d1a

152 files changed

Lines changed: 6125 additions & 7196 deletions

File tree

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

‎.github/workflows/tests.yml‎

Lines changed: 0 additions & 161 deletions
This file was deleted.

‎README.rst‎

Lines changed: 0 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -31,8 +31,6 @@ Install
3131

3232
Only python 3.8+.
3333

34-
Note: for using `clean2d` install NodeJS into system.
35-
3634
* **stable version available through PyPI**::
3735

3836
pip install chython

‎build.py‎

Lines changed: 5 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
11
# -*- coding: utf-8 -*-
22
#
3-
# Copyright 2023 Ramil Nugmanov <nougmanoff@protonmail.com>
3+
# Copyright 2023-2025 Ramil Nugmanov <nougmanoff@protonmail.com>
44
# This file is part of chython.
55
#
66
# chython is free software; you can redistribute it and/or modify
@@ -48,14 +48,11 @@
4848
Extension('chython.algorithms._isomorphism',
4949
['chython/algorithms/_isomorphism.pyx'],
5050
extra_compile_args=extra_compile_args),
51-
Extension('chython.containers._pack',
52-
['chython/containers/_pack.pyx'],
51+
Extension('chython.containers._pack_v2',
52+
['chython/containers/_pack_v2.pyx'],
5353
extra_compile_args=extra_compile_args),
54-
Extension('chython.containers._unpack',
55-
['chython/containers/_unpack.pyx'],
56-
extra_compile_args=extra_compile_args),
57-
Extension('chython.containers._cpack',
58-
['chython/containers/_cpack.pyx'],
54+
Extension('chython.containers._unpack_v0v2',
55+
['chython/containers/_unpack_v0v2.pyx'],
5956
extra_compile_args=extra_compile_args),
6057
Extension('chython.files._xyz',
6158
['chython/files/_xyz.pyx'],

‎chython/__init__.py‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
11
# -*- coding: utf-8 -*-
22
#
3-
# Copyright 2014-2023 Ramil Nugmanov <nougmanoff@protonmail.com>
3+
# Copyright 2014-2024 Ramil Nugmanov <nougmanoff@protonmail.com>
44
# Copyright 2014-2019 Timur Madzhidov tmadzhidov@gmail.com features and API discussion
55
# Copyright 2014-2019 Alexandre Varnek <varnek@unistra.fr> base idea of CGR approach
66
# This file is part of chython.
@@ -25,7 +25,7 @@
2525
from .utils import *
2626

2727

28-
pickle_cache = False # store cached attributes in pickle
2928
torch_device = 'cpu' # AAM model device. Change before first `reset_mapping` call!
3029

30+
3131
__all__ = []

0 commit comments

Comments
 (0)