All pull requests

Pull requests

• Limit CRYST1 field widths in cryst1_to_box sscanf

  #62·argusSecurityBot opened Oct 20, 2026·

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• Fixing two small issues

  #61·benjamin-lieser opened Mar 13, 2026·

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• Fix Cl and Br atom issue in atomMapping

  #60·k-ujihara opened Dec 2, 2025·

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• Added functionality to read CONECT entries from PDB.

  #55·pbuslaev opened May 23, 2025·

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• Convert to python 3

  #41·aizvorski opened Jan 7, 2024·

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  3

• Add setup_abfe and analyze_dhdl functionalities

  #28·lmacaya opened Aug 25, 2022·

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• correct merging of [ atomtypes ] when bondtypes are used within.

  #21·zetadin opened Oct 27, 2021·

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