rdkit / UGM_2020Links
Materials from the (virtual) 2020 RDKit UGM
☆52Updated 5 years ago
Alternatives and similar repositories for UGM_2020
Users that are interested in UGM_2020 are comparing it to the libraries listed below
Sorting:
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆77Updated 2 years ago
- Kinase-focused fragment library☆67Updated last week
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- ☆49Updated 5 years ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆46Updated 2 years ago
- Mordred port in cpp☆54Updated 11 months ago
- Thompson Sampling☆79Updated 8 months ago
- Materials for my presentation on molecular standardization as part of the RSC OpenScience workshop series☆53Updated 4 years ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆52Updated last month
- ☆44Updated 3 years ago
- pythonic interface to virtual screening software☆91Updated 5 months ago
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆82Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆137Updated 2 months ago
- ☆66Updated 4 years ago
- ☆92Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- The official repository of Uni-pKa☆92Updated 10 months ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 3 years ago
- Accurate prediction of protein pKa with representation learning☆46Updated 11 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆59Updated 2 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated last week
- An open library to work with pharmacophores.☆49Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆67Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆60Updated last month
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 3 months ago
- The public versio☆81Updated 2 years ago
- Machine Learning model for molecular micro-pKa prediction☆50Updated last year
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Updated 4 years ago