Moll

Latest version: v0.1.12

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0.1.12

+ Implemented data utils: `map_concurrently`, `iter_transpose`, `iter_precompute`, `iter_slices`, `iter_lines`
+ Added draft implementation of `Molecule` and `Atom` classes

0.1.11

1. Improved picker performance by utilizing `numpy` object arrays to quickly update labels.
2. Add support for custom similarity and potential functions for the picker.
3. One more step for meaningful package public API.
4. Switched docs from Quarto to MkDocs with init support of automatic generation.
5. Improved docstrings, names, examples, etc.

0.1.10

Test Release:

Added extra `cpu` dependencies for JAX
Added RDKit as an auto-installable dependency

0.1.9

Test Release:

- Added extra `cpu` dependencies for JAX
- Added RDKit as an auto-installable dependency

0.1.8

- Simplified the `OnlineDiversityPicker` for enhanced CUDA performance with JIT compilation.
- Added the `._init()` method to initialize the correct size and type for internal data containers.
- Introduced `.fast_init()` for rapid initialization of internal data, speeding up computations in certain scenarios.

0.1.7

1. Reimplement `.extend()` method with better JIT support
2. Reimplement `.append()` method using `.extend()` as a backend
3. Add unit tests
3. Bug fixes

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