besmarts.core.arrays module
besmarts.core.arrays
The core data types that store SMARTS primitives.
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besmarts.core.arrays.argmax(iterable)[source]
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besmarts.core.arrays.argmin(iterable)[source]
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besmarts.core.arrays.argsort(iterable)[source]
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besmarts.core.arrays.array_abs(a)[source]
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besmarts.core.arrays.array_add(a, b)[source]
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besmarts.core.arrays.array_basis(a, b)[source]
unit vector from a to b and its projection (magnitude)
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besmarts.core.arrays.array_cross(a, b)[source]
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besmarts.core.arrays.array_difference(a, b)[source]
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besmarts.core.arrays.array_distance(a, b) → float[source]
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besmarts.core.arrays.array_divide(a, b)[source]
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besmarts.core.arrays.array_inner_product(a, b)[source]
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besmarts.core.arrays.array_magnitude(a) → float[source]
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besmarts.core.arrays.array_mean(a)[source]
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besmarts.core.arrays.array_multiply(a, b)[source]
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besmarts.core.arrays.array_round(a, b) → List[float][source]
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besmarts.core.arrays.array_scale(a, s)[source]
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besmarts.core.arrays.array_sum(a)[source]
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besmarts.core.arrays.array_translate(a, s)[source]
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besmarts.core.arrays.array_unit(a, b)[source]
unit vector from a to b
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besmarts.core.arrays.batched(iterable, n: int)[source]
https://docs.python.org/3/library/itertools.html#itertools-recipes
Batch data into tuples of length n. The last batch may be shorter.
- Parameters:
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- Return type:
Generator
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class besmarts.core.arrays.bitvec(val=0, maxbits=64)[source]
Bases: object
Holds the bit vector of a single primitive as a single integer.
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all() → bool[source]
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any() → bool[source]
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bits(maxbits=False) → int[source]
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clear()[source]
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copy()[source]
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inv()[source]
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is_null() → bool[source]
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maxbits: int
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off() → List[int][source]
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off_first() → int[source]
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on() → List[int][source]
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on_first() → int[source]
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reduce() → int[source]
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v: int
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besmarts.core.arrays.bitvec_all(bv: bitvec) → bool[source]
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besmarts.core.arrays.bitvec_and(a: bitvec, b: bitvec) → bitvec[source]
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besmarts.core.arrays.bitvec_any(bv: bitvec) → bool[source]
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besmarts.core.arrays.bitvec_bits(bv: bitvec, maxbits=False) → int[source]
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besmarts.core.arrays.bitvec_clear(bv: bitvec) → None[source]
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besmarts.core.arrays.bitvec_copy(bv: bitvec) → bitvec[source]
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besmarts.core.arrays.bitvec_equal(a: bitvec, b: bitvec) → bool[source]
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besmarts.core.arrays.bitvec_explicit_flip(bv: bitvec) → None[source]
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besmarts.core.arrays.bitvec_is_inverted(bv: bitvec) → bool[source]
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besmarts.core.arrays.bitvec_is_null(bv: bitvec) → bool[source]
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besmarts.core.arrays.bitvec_not(a: bitvec) → bitvec[source]
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besmarts.core.arrays.bitvec_off(bv: bitvec) → List[int][source]
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besmarts.core.arrays.bitvec_off_first(bv: bitvec) → List[int][source]
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besmarts.core.arrays.bitvec_on(bv: bitvec) → List[int][source]
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besmarts.core.arrays.bitvec_on_first(bv: bitvec) → List[int][source]
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besmarts.core.arrays.bitvec_or(a: bitvec, b: bitvec) → bitvec[source]
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besmarts.core.arrays.bitvec_reduce(bv: bitvec) → int[source]
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besmarts.core.arrays.bitvec_subset(a: bitvec, b: bitvec) → bool[source]
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besmarts.core.arrays.bitvec_subtract(a: bitvec, b: bitvec) → bitvec[source]
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besmarts.core.arrays.bitvec_sum(bv: bitvec) → int[source]
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besmarts.core.arrays.bitvec_superset(a: bitvec, b: bitvec) → bool[source]
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besmarts.core.arrays.bitvec_xor(a: bitvec, b: bitvec) → bitvec[source]
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besmarts.core.arrays.find_unsigned_typecode_min(N: int)[source]
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besmarts.core.arrays.flatten_list(l, times=1)[source]
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class besmarts.core.arrays.intvec[source]
Bases: object
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v
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besmarts.core.arrays.measure_distance(xyz1, xyz2)[source]