14 projects
synde
Interpretable 2D GFN2-xTB energy prediction and isomer ranking
synrxn
Reaction Database for benchmarking
synkit
Utility for reaction modeling using graph grammar
synepd
Hierarchical reaction templates
prodock
ProDock — automation utilities for molecular docking workflows.
syneltra
Endpoint-conditioned electron-flow mechanism search
synagent
Utility for reaction modeling using graph grammar
synrfp
Reaction fingerprint
partialaams
PartialAAMs provides a benchmarking framework for evaluating the effectiveness of Partial Atom-Atom Mappings (AAMs) extensions. It simplifies the generation, manipulation, and testing of AAMs for chemical reactions.
synrecon
Utility for reaction modeling using graph grammar
proqsar
ProQSAR — automation utilities for QSAR workflows (standardization, featurization, model building & evaluation).
rxndb-bench
Reaction Database for benchmarking
syntemp
Graph-based reaction templates extraction
synutility
Utility for reaction modeling using graph grammar
