cheminfo / sdf-parserLinks
Parse a SDF file and convert it to an array of objects
☆12Updated 11 months ago
Alternatives and similar repositories for sdf-parser
Users that are interested in sdf-parser are comparing it to the libraries listed below
Sorting:
- JSME Molecule Editor ipywidget for jupyter notebook☆12Updated 7 months ago
- Software for automated processing of alchemical free energy calculations☆10Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- Chemical Structure Handling for Pandas DataFrames☆34Updated 3 years ago
- A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.☆46Updated 8 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways☆13Updated 9 months ago
- ☆27Updated 4 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Updated 2 weeks ago
- cime public repository☆32Updated 3 years ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆32Updated last year
- 2D/3D generation for small compounds☆33Updated 6 years ago
- RDKit Tools for the IPython Notebook☆46Updated 7 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 4 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated 3 months ago
- Enumerate conformational, protomeric, and pH-related microstates for docking with AutoDock☆43Updated last week
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated last week
- GaudiMM: A modular optimization platform for molecular design☆32Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆23Updated last year
- ☆26Updated 4 years ago
- chemalot: a command-line cheminformatics open-source package☆38Updated 2 years ago
- FragIt main repository☆26Updated 9 months ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Materials from the 2023 RDKit UGM☆34Updated 2 years ago
- IUPAC SMILES+ Specification☆41Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Synthetic Bayesian Classification☆49Updated 5 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Updated 4 years ago
- Quick and dirty protonation☆18Updated 3 years ago
- Create molecular hashes☆27Updated 6 years ago