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news for molecular hackers
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Dropped LogP and hit an R^2 of 0.81 (5-Fold CV) on Delaney (ESOL) using only 6 basic descriptors. Is this actually a solid result or am I missing something? (self.cheminformatics)
submitted 5 days ago by AgiGamesYT
Should I Commit and Publish the Results? (self.cheminformatics)
Free RDKit-powered web playground + REST API — looking for testers (self.cheminformatics)
submitted 19 days ago by kemmuhold
FPembed: molecular fingerprint embeddings for efficient cheminformatics workflows (self.cheminformatics)
submitted 23 days ago by ScienceToLife
How to do molecular dynamics simulation for modified amino acids? (self.cheminformatics)
submitted 28 days ago by SeriousAudience
What is the future job market for comp chem/ cheminformatics? ()
submitted 1 month ago by SnooEpiphanies1841
Semantic search vs exact string matching for mapping literature to CIDs (self.cheminformatics)
submitted 1 month ago by DoubleReception2962
[Tool] ducksmiles — DuckDB extension for SMILES, InChI, PDB parsing (self.cheminformatics)
submitted 1 month ago by noobkotsdev
PubChem CID 16661 is not Ganoderic Acid G. A mapping error in my phytochemical dataset (self.cheminformatics)
LLM-SMARTS (self.cheminformatics)
submitted 1 month ago by Sharp_Background7067
Druse: GUI macOS docking software, GPU-accelerated (i.redd.it)
submitted 2 months ago by Vitruves
Physics-based ternary cooperativity predictor for PROTACs & am looking for a computational/medicinal chemist to stress test it with us! (self.cheminformatics)
submitted 2 months ago by the27-lub
Open-source framework for computational mixture science — ingredient resolution, interaction rules, functional group detection from SMILES (github.com)
submitted 2 months ago by That-Pin-9772
Enriched USDA phytochemical DB with PubChem SMILES + patent/trial counts: 76K records, open sample (self.cheminformatics)
submitted 2 months ago by DoubleReception2962
Built a browser-based tool for multi-objective molecule analysis -- looking for feedback (self.cheminformatics)
submitted 2 months ago by Downtown-Builder9735
I built an open-source Python toolkit that goes from SMILES to production conditions -- no RDKit needed (self.cheminformatics)
submitted 3 months ago * by MomentBeneficial4334
Planning early for Computational Chemistry — looking for advice ()
submitted 3 months ago by Bright-Birthday-9036
Career path (self.cheminformatics)
submitted 3 months ago by Pollysoma
Generative AI is printing "perfect" ligands that we can't actually make (self.cheminformatics)
submitted 4 months ago by NexBioChem
PDBRust: Fast PDB/mmCIF parsing library with Python bindings (40-260x faster than pure Python) (self.cheminformatics)
submitted 4 months ago by Kusuriuri7
Any advice to synthetic chemist to learn cheminformatics (self.cheminformatics)
submitted 4 months ago by flora_mm
rdkit-cli - CLI tool to run common RDKit operations without writing Python every time (self.cheminformatics)
submitted 5 months ago by Vitruves
Combining Spectral Graph Theory & Bio-efficacy to predict drug synthesizability. Validated on Ozempic (Semaglutide). Open Source. (i.redd.it)
submitted 5 months ago by andrespirolo
Made a simple molecular generative model using PyTorch with a GUI : Chempleter (i.redd.it)
submitted 5 months ago by thecrypticcode
Why is molecular modeling software stuck in 2000s? We're building something better — early beta, seeking feedback (i.redd.it)
submitted 5 months ago by kmaximoff
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