All pull requests

Pull requests

• Ignore the numpy.typing.NDArray reference in the docs build

  #415·ARYAMANN7279 opened Oct 24, 2026·

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• Read SDF V2000 files with fixed-width fields

  #413·ARYAMANN7279 opened Oct 23, 2026·

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• Add convert_to_cartesian for pure to Cartesian basis conversion

  #412·ARYAMANN7279 opened Oct 23, 2026·

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• Add center of mass property

  #411·Asterisk-Hunter opened Oct 19, 2026·5 of 6 tasks·

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• Keep MOL2 atomic charges when a status bit follows them

  #410·syahra712 opened Oct 17, 2026·

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• Add functions to map between basis indices and labels

  #409·ARYAMANN7279 opened Oct 10, 2026·

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• fix: raise LoadError for stray closing tags in WFX parser

  #405·xovishnukosuri opened Mar 14, 2026·

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• Added the trexio support

  #393·dhruvDev23 opened Dec 10, 2025Member·

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  19

• Added .mol functionality

  #290·nwoodweb opened Jun 3, 2022·

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• Add QCSchema Basis

  #280·wilhadams opened Sep 12, 2021Collaborator·

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  4