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Push on main CodeQL #228: by stefdoerr
June 17, 2025 14:27 1m 13s main
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numpy 2.3.0 doesn't like adding int64 to uint32 arrays Whole #57: Commit e0a8f67 pushed by stefdoerr
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remove aceprep from systemprepare and use Molecule.templateResidueFro… Whole #56: Commit 0fc603d pushed by stefdoerr
June 17, 2025 13:58 23m 53s v1.9.38
v1.9.38
June 17, 2025 13:58 23m 53s
remove aceprep from systemprepare and use Molecule.templateResidueFro… Whole #55: Commit 0fc603d pushed by stefdoerr
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updates for networkx 3.5 and rdkit 2025 Whole #54: Commit 433b6d1 pushed by stefdoerr
June 3, 2025 09:00 46m 26s v1.9.37
v1.9.37
June 3, 2025 09:00 46m 26s
updates for networkx 3.5 and rdkit 2025 Whole #53: Commit 433b6d1 pushed by stefdoerr
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test file Whole #52: Commit 0c7b192 pushed by stefdoerr
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updates for system preparation, generalizing code for other uses Whole #51: Commit ce61a77 pushed by stefdoerr
May 9, 2025 08:09 47m 25s v1.9.36
v1.9.36
May 9, 2025 08:09 47m 25s
updates for system preparation, generalizing code for other uses Whole #50: Commit ce61a77 pushed by stefdoerr
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fix preparation to output molecule with traj info Whole #49: Commit 6f4056f pushed by stefdoerr
April 10, 2025 13:39 15m 46s main
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