A Python library for efficient computation of molecular fingerprints

arXiv:2403.19718v1 Announce Type: cross
Abstract: Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for vectorizing chemical molecules as a part of preprocessing in this kind of solution. However, despite their popularity, there are no libraries that implement them efficiently for large datasets, utilizing modern, multicore architectures. On top of that, most of them do not provide the …

abstract algorithms applications arxiv computation cs.lg discovery drug discovery fingerprints however kind library machine machine learning molecules novel part popular prediction property python q-bio.qm solution solutions type