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Pull requests: MLCIL/scikit-fingerprints
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Mordred: vectorize the ABC and molecular distance edge descriptors
#681
opened Aug 9, 2026 by
j-adamczyk
Member
•
17/17
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Mordred: accumulate the topological charge and Zagreb sums with bincount
#680
opened Aug 9, 2026 by
j-adamczyk
Member
•
16/17
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Mordred: count atoms, bonds and constitutional sums over arrays
#679
opened Aug 9, 2026 by
j-adamczyk
Member
•
15/17
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Mordred: vectorize the conformer descriptors
#678
opened Aug 9, 2026 by
j-adamczyk
Member
•
14/17
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Mordred: take the walk counts from the adjacency spectrum
#677
opened Aug 9, 2026 by
j-adamczyk
Member
•
13/17
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Mordred: share the E-state indices between EState and the VSA descriptors
#675
opened Aug 9, 2026 by
j-adamczyk
Member
•
11/17
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Mordred: build the eight Barysz matrices as one stack
#674
opened Aug 9, 2026 by
j-adamczyk
Member
•
10/17
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Mordred: compute the autocorrelations from distance masks
#673
opened Aug 9, 2026 by
j-adamczyk
Member
•
9/17
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Mordred: compute the ETA descriptors over property arrays
#672
opened Aug 9, 2026 by
j-adamczyk
Member
•
8/17
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Mordred: build the detour matrix from the distance matrix and its rings
#671
opened Aug 9, 2026 by
j-adamczyk
Member
•
7/17
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Mordred: enumerate the connected subgraphs once, with array operations
#670
opened Aug 9, 2026 by
j-adamczyk
Member
•
6/17
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