jensengroup / xyz2mol_tmLinks
xyz2mol for transition metal complexes.
☆16Updated 9 months ago
Alternatives and similar repositories for xyz2mol_tm
Users that are interested in xyz2mol_tm are comparing it to the libraries listed below
Sorting:
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- LoQI: Low Energy QM Informed Conformer Generation☆43Updated last month
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- Accurate prediction of protein pKa with representation learning☆46Updated 9 months ago
- ☆26Updated last week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Quick and dirty protonation☆18Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 6 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 3 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last week
- ☆28Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆30Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Python code for generating Boresch restraints from MD simulations☆22Updated last month
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- ☆39Updated last year
- ☆44Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆44Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆65Updated 4 months ago
- The official repository of Uni-pKa☆86Updated 8 months ago
- The public versio☆68Updated 2 years ago
- MDANCE: O(N) clustering for molecular dynamics. Process 1.5M frames in 40min. 8 specialized algorithms.☆95Updated last week
- Robust Equilibration Detection☆26Updated 2 months ago
- ☆33Updated last year
- Mordred port in cpp☆50Updated 9 months ago