{"repo":"matchms/chemap","free":true,"listed":false,"github":"https://github.com/matchms/chemap","clone":"git clone https://github.com/matchms/chemap.git","description":"Library for computing molecular fingerprint based similarities as well as dimensionality-reduction-based chemical space visualizations.","language":"Python","stars":10,"topics":["cheminformatics","data-visualization"],"license":"MIT","category":"analytics","readme_excerpt":"chemap - Mapping chemical space Library for computing molecular fingerprint based similarities as well as dimensionality reduction based chemical space visualizations. Installation chemap can be installed using pip. Or, to include UMAP computation abilities on either CPU or GPU chose one of the following option: - CPU version: - GPU version (CUDA 12): - GPU version (CUDA 13): Fingerprint computations (choose from RDKit or scikit-fingerprints ) Fingerprints can be computed using generators from RDKit or scikit-fingerprints . This includes popular fingerprint types such as: Path-based and circular fingerprints - RDKit fingerprints - Morgan fingerprints - FCFP fingerprints - ... Predefined substructure fingerprints - MACCS fingerprints - PubChem fingerprints - Klekota-Roth fingerprints - ... Topological distance based fingerprints - Atom pair fingerprints Fingerprint computations II (implementations in chemap ) Due to some existing limitations with present implementations, chemap also provides some fingerprint generator. Those allow to generate folded as well as unfolded fingerprints, each either as binary or count variant. - MAP4 fingerprint -- from chemap.fingerprints import MAP4Gen - Lingo fingerprint -- from chemap.fingerprints import LingoFingerprint And, not really a fingerprint in the classical sense, but usefull as a baseline for benchmarking tasks (or as an additional component of a fingerprint), chemap provides a simple element count vector/fingerprint. This does nothi","default_branch":null,"files":null,"tree":[],"storefront":"/r/matchms","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/matchms/chemap/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}