Pycofbuilder

Latest version: v0.0.9

Safety actively analyzes 722491 Python packages for vulnerabilities to keep your Python projects secure.

Scan your dependencies

Page 1 of 2

0.0.8.8

========================

New features
------------

- Refactor `IO_Tools` module to improve the code quality and readability.
- Add unit tests with pytest for the modules:
- `IO_Tools`
- `Tools`
- `CJSON`
- `Framework`
- `BuildingBlock`
- Add the LON and LON-A nets.
- Add the FXT and FXT-A nets.
- Add the `geometry` module to handle the geometry identification of molecular structures.
- Now the building blocks are *not save by default*.
- The user can activate the save of the building blocks by setting the `save_bb` variable to `True` on the `Framework` class.

Bugfixes
--------

- Fix bond types not following the CCDC conventions.
- Fix a bug where the folder for building blocks was created even if the user did not want to save the building blocks.
- Fix a bug where the save_dir was not created if it did not exist.
- Fix the `out_path` variable on the `Framework` class to save the structure on the correct folder.


Known bugs
----------

- The `geometry` module is not fully implemented yet.
- The calculation of bonds is taking too long for large structures.
- The bonds calculation does not identify the bond types.
- The bond assignment is done after the structure is created, which can lead to errors in the structure creation. The bond assignment should be done before the structure creation, and the bonds betweeen building blocks should be assigned manually on the creation of the structure.
- The positioning of the building blocks on FXT and FXT-A nets is still not perfect.
- On FXT and FXT-A nets the cell parameters for R4 building blocks are not being calculated correctly.
- The BOR network is not working properly.
- Some S4 and R4 building blocks are not being positioned correctly on the structure.

0.0.8.7

========================

Bugfixes
--------

- Remove the `pwd` library to ensure compatibility with Windows systems.

0.0.8.6

========================

New features
------------

- Added new connection groups:
- CCH3O

- Added new building blocks:
- L2: PRZN

0.0.8.5

========================

New features
------------

- Added new building blocks:
- L2: DFDB
- R4: TPDT

Bugfixes
--------

- Fixed the bug that prevent the generation of `SQL` and `SQL_A` nets with `R4` building block.

0.0.8.4

========================

New features
------------

The new method Framework.make_cubic() generates a cubic super-cell with the structure, allowing the creation of membranes or perpendicular boxes easier. The result is not necessarily a cubic unit cell, but a cell with angles equal to 90 and cell parameters as close as possible to cubic.

- Added new building blocks:

- L2
- NAP2
- S4
- OTPR
- TBPR
- R4
- ATTP
- PRLN
- TPLN
- ETKB

Bugfixes
--------

- Fixed a bug in the creation of the `DIA` and `DIA_A` nets.
- Fix the position of the atoms on `CH2CN` and `CHO` connection groups.

0.0.8.3

========================

New features
------------

- Added new building blocks:
- L2: DFDB
- R4: TPDT

Bugfixes
--------

- Fixed the bug that prevent the generation of `SQL` and `SQL_A` nets with `R4` building block.

Page 1 of 2

© 2025 Safety CLI Cybersecurity Inc. All Rights Reserved.